PubChemLite - 3a,7b,21-trihydroxy-5b-cholanoic acid (C24H40O6)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC3C(C1CCC2[C@@H](C(CCC(=O)O)O)O)[C@H](CC4[C@@]3(CC[C@H](C4)O)C)O

InChI

InChI=1S/C24H40O6/c1-23-9-7-14(25)11-13(23)12-19(27)21-15-3-4-17(24(15,2)10-8-16(21)23)22(30)18(26)5-6-20(28)29/h13-19,21-22,25-27,30H,3-12H2,1-2H3,(H,28,29)/t13?,14-,15?,16?,17?,18?,19+,21?,22+,23+,24+/m1/s1

InChIKey

JHBLUEHIRYMJOU-ZSFPCQDKSA-N

Compound name

(5S)-5-[(3R,7S,10S,13S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4,5-dihydroxypentanoic 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]+	425.28978	205.2
[M+Na]+	447.27172	205.0
[M-H]-	423.27522	201.3
[M+NH4]+	442.31632	220.0
[M+K]+	463.24566	200.6
[M+H-H2O]+	407.27976	201.7
[M+HCOO]-	469.28070	202.8
[M+CH3COO]-	483.29635	221.4
[M+Na-2H]-	445.25717	199.1
[M]+	424.28195	196.0
[M]-	424.28305	196.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.28978

205.2

[M+Na]+

447.27172

205.0

[M-H]-

423.27522

201.3

[M+NH4]+

442.31632

220.0

[M+K]+

463.24566

200.6

[M+H-H2O]+

407.27976

201.7

[M+HCOO]-

469.28070

202.8

[M+CH3COO]-

483.29635

221.4

[M+Na-2H]-

445.25717

199.1

[M]+

424.28195

196.0

[M]-

424.28305

196.0

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

3a,7b,21-trihydroxy-5b-cholanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe