Methyl 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oate (C25H40O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H40O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-15,17-21,23,27-28H,5-13H2,1-4H3/t14-,15+,17-,18+,19+,20-,21+,23+,24+,25-/m1/s1

InChIKey

CIZOGAIBGCZRCL-PXOOZVEKSA-N

Compound name

methyl (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[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]+	421.294846	204.7
[M+Na]+	443.276788	207.0
[M-H]-	419.280294	205.2
[M+NH4]+	438.321393	222.2
[M+K]+	459.250728	202.3
[M+H-H2O]+	403.284830	200.0
[M+HCOO]-	465.285771	207.5
[M+CH3COO]-	479.301421	227.1
[M+Na-2H]-	441.262236	199.2
[M]+	420.28702142	199.4
[M]-	420.28811858	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.294846

204.7

[M+Na]+

443.276788

207.0

[M-H]-

419.280294

205.2

[M+NH4]+

438.321393

222.2

[M+K]+

459.250728

202.3

[M+H-H2O]+

403.284830

200.0

[M+HCOO]-

465.285771

207.5

[M+CH3COO]-

479.301421

227.1

[M+Na-2H]-

441.262236

199.2

[M]+

420.28702142

199.4

[M]-

420.28811858

199.4

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

Methyl 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe