PubChemLite - Mevastatin (C23H34O5)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)C(=O)O[C@H]1CCC=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O

InChI

InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1

InChIKey

AJLFOPYRIVGYMJ-INTXDZFKSA-N

Compound name

[(1S,7S,8S,8aR)-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]+	391.24791	196.4
[M+Na]+	413.22985	198.0
[M-H]-	389.23335	201.0
[M+NH4]+	408.27445	206.5
[M+K]+	429.20379	196.0
[M+H-H2O]+	373.23789	188.3
[M+HCOO]-	435.23883	205.4
[M+CH3COO]-	449.25448	222.9
[M+Na-2H]-	411.21530	191.8
[M]+	390.24008	193.9
[M]-	390.24118	193.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.24791

196.4

[M+Na]+

413.22985

198.0

[M-H]-

389.23335

201.0

[M+NH4]+

408.27445

206.5

[M+K]+

429.20379

196.0

[M+H-H2O]+

373.23789

188.3

[M+HCOO]-

435.23883

205.4

[M+CH3COO]-

449.25448

222.9

[M+Na-2H]-

411.21530

191.8

[M]+

390.24008

193.9

[M]-

390.24118

193.9

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

Mevastatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe