Methyl lithocholate (C25H42O3)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C

InChI

InChI=1S/C25H42O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h16-22,26H,5-15H2,1-4H3/t16-,17-,18-,19+,20-,21+,22+,24+,25-/m1/s1

InChIKey

YXZVCZUDUJEPPK-ULCLHEGSSA-N

Compound name

methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

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]+	391.320676	202.6
[M+Na]+	413.302618	203.6
[M-H]-	389.306124	203.9
[M+NH4]+	408.347223	221.7
[M+K]+	429.276558	198.5
[M+H-H2O]+	373.310660	196.4
[M+HCOO]-	435.311601	206.6
[M+CH3COO]-	449.327251	222.8
[M+Na-2H]-	411.288066	197.4
[M]+	390.31285142	195.7
[M]-	390.31394858	195.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.320676

202.6

[M+Na]+

413.302618

203.6

[M-H]-

389.306124

203.9

[M+NH4]+

408.347223

221.7

[M+K]+

429.276558

198.5

[M+H-H2O]+

373.310660

196.4

[M+HCOO]-

435.311601

206.6

[M+CH3COO]-

449.327251

222.8

[M+Na-2H]-

411.288066

197.4

[M]+

390.31285142

195.7

[M]-

390.31394858

195.7

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

Methyl lithocholate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe