| SpectraBase Spectrum ID |
JH4D7iUcyJ6 |
| Name |
Atorvastatin |
| CAS Registry Number |
134523-00-5 |
| Classification |
Pharmaceutical drug, anti-hyperlipidemic |
| Comments |
Spectrum verified by crosschecking against external libraries (two reference spectrum with similarity >= 99% found); Spectrum verified by independent measurements in external laboratories |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
558.253000393 u |
| Formula |
C33H35FN2O5 |
| InChI |
InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 |
| InChIKey |
XUKUURHRXDUEBC-KAYWLYCHSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
558.650 g/mol |
| Nominal Mass |
558 u |
| Quality |
1000 |
| Retention Index |
4275 |
| SMILES |
OC(C[C@@](C[C@@](CCN1C(=C(C(=C1C(C)C)C(NC=1C=CC=CC1)=O)C=1C=CC=CC1)C1=CC=C(C=C1)F)(O)[H])(O)[H])=O |
| SPLASH |
splash10-0a4i-1359000000-c3fa902567dfadebf419 |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
Torvast
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-yl-pyrrol-1-yl]-3,5-\rdihydroxy-heptanoic acid |
| Technique |
GC/MS |
| Wiley ID |
DD2024_019597 |
