3'(s)-hydroxy-pravastatin-tetranor (C19H30O6)

Structural Information

Molecular Formula

SMILES

C[C@H]1C=CC2=C[C@H](C[C@@H]([C@@H]2[C@H]1CCC(O)O)OC(=O)[C@@H](C)C(C)O)O

InChI

InChI=1S/C19H30O6/c1-10-4-5-13-8-14(21)9-16(25-19(24)11(2)12(3)20)18(13)15(10)6-7-17(22)23/h4-5,8,10-12,14-18,20-23H,6-7,9H2,1-3H3/t10-,11-,12?,14+,15-,16-,18-/m0/s1

InChIKey

STDLGCJBEGOGQS-KXRDOHBWSA-N

Compound name

[(1S,3S,7S,8S,8aR)-8-(3,3-dihydroxypropyl)-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-3-hydroxy-2-methylbutanoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	355.211496	184.3
[M+Na]+	377.193438	186.2
[M-H]-	353.196944	182.0
[M+NH4]+	372.238043	195.4
[M+K]+	393.167378	184.2
[M+H-H2O]+	337.201480	178.7
[M+HCOO]-	399.202421	192.1
[M+CH3COO]-	413.218071	210.4
[M+Na-2H]-	375.178886	178.7
[M]+	354.20367142	182.0
[M]-	354.20476858	182.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.211496

184.3

[M+Na]+

377.193438

186.2

[M-H]-

353.196944

182.0

[M+NH4]+

372.238043

195.4

[M+K]+

393.167378

184.2

[M+H-H2O]+

337.201480

178.7

[M+HCOO]-

399.202421

192.1

[M+CH3COO]-

413.218071

210.4

[M+Na-2H]-

375.178886

178.7

[M]+

354.20367142

182.0

[M]-

354.20476858

182.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3'(s)-hydroxy-pravastatin-tetranor

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe