PubChemLite - Homolithocholic acid (C25H42O3)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(=O)O)[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(5-4-6-23(27)28)20-9-10-21-19-8-7-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h16-22,26H,4-15H2,1-3H3,(H,27,28)/t16-,17-,18-,19+,20-,21+,22+,24+,25-/m1/s1

InChIKey

KIRMEPQLDNGRBP-ULCLHEGSSA-N

Compound name

(5R)-5-[(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]hexanoic 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]+	391.32068	202.7
[M+Na]+	413.30262	203.2
[M-H]-	389.30612	202.6
[M+NH4]+	408.34722	221.0
[M+K]+	429.27656	197.4
[M+H-H2O]+	373.31066	196.9
[M+HCOO]-	435.31160	205.1
[M+CH3COO]-	449.32725	221.2
[M+Na-2H]-	411.28807	197.1
[M]+	390.31285	194.1
[M]-	390.31395	194.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.32068

202.7

[M+Na]+

413.30262

203.2

[M-H]-

389.30612

202.6

[M+NH4]+

408.34722

221.0

[M+K]+

429.27656

197.4

[M+H-H2O]+

373.31066

196.9

[M+HCOO]-

435.31160

205.1

[M+CH3COO]-

449.32725

221.2

[M+Na-2H]-

411.28807

197.1

[M]+

390.31285

194.1

[M]-

390.31395

194.1

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

Homolithocholic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe