PubChemLite - Pravastatin (C23H36O7)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)C(=O)O[C@H]1C[C@@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)O

InChI

InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1

InChIKey

TUZYXOIXSAXUGO-PZAWKZKUSA-N

Compound name

(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid

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]+	425.25338	202.3
[M+Na]+	447.23532	202.1
[M-H]-	423.23882	199.1
[M+NH4]+	442.27992	210.1
[M+K]+	463.20926	200.3
[M+H-H2O]+	407.24336	196.0
[M+HCOO]-	469.24430	208.0
[M+CH3COO]-	483.25995	224.8
[M+Na-2H]-	445.22077	193.9
[M]+	424.24555	201.4
[M]-	424.24665	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.25338

202.3

[M+Na]+

447.23532

202.1

[M-H]-

423.23882

199.1

[M+NH4]+

442.27992

210.1

[M+K]+

463.20926

200.3

[M+H-H2O]+

407.24336

196.0

[M+HCOO]-

469.24430

208.0

[M+CH3COO]-

483.25995

224.8

[M+Na-2H]-

445.22077

193.9

[M]+

424.24555

201.4

[M]-

424.24665

201.4

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

Pravastatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe