PubChemLite - Pravastatin lactone (C23H34O6)

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]3C[C@H](CC(=O)O3)O)O

InChI

InChI=1S/C23H34O6/c1-4-13(2)23(27)29-20-11-16(24)9-15-6-5-14(3)19(22(15)20)8-7-18-10-17(25)12-21(26)28-18/h5-6,9,13-14,16-20,22,24-25H,4,7-8,10-12H2,1-3H3/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1

InChIKey

OQARDMYXSOFTLN-PZAWKZKUSA-N

Compound name

[(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-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]+	407.24281	198.2
[M+Na]+	429.22475	206.5
[M+NH4]+	424.26935	203.1
[M+K]+	445.19869	202.3
[M-H]-	405.22825	200.7
[M+Na-2H]-	427.21020	197.2
[M]+	406.23498	199.6
[M]-	406.23608	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.24281

198.2

[M+Na]+

429.22475

206.5

[M+NH4]+

424.26935

203.1

[M+K]+

445.19869

202.3

[M-H]-

405.22825

200.7

[M+Na-2H]-

427.21020

197.2

[M]+

406.23498

199.6

[M]-

406.23608

199.6

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

Pravastatin lactone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe