3,6,7,12-tetrahydroxy-cholanic acid (C24H40O6)

Structural Information

Molecular Formula

SMILES

CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(C(C4C3(CCC(C4)O)C)O)O)O)C

InChI

InChI=1S/C24H40O6/c1-12(4-7-19(27)28)14-5-6-15-20-16(11-18(26)24(14,15)3)23(2)9-8-13(25)10-17(23)21(29)22(20)30/h12-18,20-22,25-26,29-30H,4-11H2,1-3H3,(H,27,28)

InChIKey

COCMFMBNEAMQMA-UHFFFAOYSA-N

Compound name

4-(3,6,7,12-tetrahydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic 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]+	425.289776	204.6
[M+Na]+	447.271718	206.5
[M-H]-	423.275224	201.4
[M+NH4]+	442.316323	220.0
[M+K]+	463.245658	201.5
[M+H-H2O]+	407.279760	201.5
[M+HCOO]-	469.280701	203.1
[M+CH3COO]-	483.296351	223.3
[M+Na-2H]-	445.257166	198.6
[M]+	424.28195142	196.8
[M]-	424.28304858	196.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.289776

204.6

[M+Na]+

447.271718

206.5

[M-H]-

423.275224

201.4

[M+NH4]+

442.316323

220.0

[M+K]+

463.245658

201.5

[M+H-H2O]+

407.279760

201.5

[M+HCOO]-

469.280701

203.1

[M+CH3COO]-

483.296351

223.3

[M+Na-2H]-

445.257166

198.6

[M]+

424.28195142

196.8

[M]-

424.28304858

196.8

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

3,6,7,12-tetrahydroxy-cholanic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe