3alpha-hydroxy-7-oxo-5beta-cholan-24-oic acid methyl ester (C25H40O4)

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

InChI

InChI=1S/C25H40O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-20,23,26H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,23+,24+,25-/m1/s1

InChIKey

FNBYYFMYNRYPPC-YLOOLPOOSA-N

Compound name

methyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-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]+	405.299936	202.8
[M+Na]+	427.281878	204.8
[M-H]-	403.285384	204.4
[M+NH4]+	422.326483	221.4
[M+K]+	443.255818	200.0
[M+H-H2O]+	387.289920	197.2
[M+HCOO]-	449.290861	207.1
[M+CH3COO]-	463.306511	225.6
[M+Na-2H]-	425.267326	197.6
[M]+	404.29211142	197.2
[M]-	404.29320858	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.299936

202.8

[M+Na]+

427.281878

204.8

[M-H]-

403.285384

204.4

[M+NH4]+

422.326483

221.4

[M+K]+

443.255818

200.0

[M+H-H2O]+

387.289920

197.2

[M+HCOO]-

449.290861

207.1

[M+CH3COO]-

463.306511

225.6

[M+Na-2H]-

425.267326

197.6

[M]+

404.29211142

197.2

[M]-

404.29320858

197.2

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

3alpha-hydroxy-7-oxo-5beta-cholan-24-oic acid methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe