(5alpha)-3-oxocholestan-26-oic acid (C27H44O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h17-19,21-24H,5-16H2,1-4H3,(H,29,30)/t17-,18?,19+,21+,22-,23+,24+,26+,27-/m1/s1

InChIKey

VJABJEQGFJMMDO-DHOKGTGGSA-N

Compound name

(6R)-6-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic 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]+	417.336316	209.3
[M+Na]+	439.318258	209.3
[M-H]-	415.321764	210.1
[M+NH4]+	434.362863	227.0
[M+K]+	455.292198	203.8
[M+H-H2O]+	399.326300	203.3
[M+HCOO]-	461.327241	211.7
[M+CH3COO]-	475.342891	229.5
[M+Na-2H]-	437.303706	202.1
[M]+	416.32849142	201.8
[M]-	416.32958858	201.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.336316

209.3

[M+Na]+

439.318258

209.3

[M-H]-

415.321764

210.1

[M+NH4]+

434.362863

227.0

[M+K]+

455.292198

203.8

[M+H-H2O]+

399.326300

203.3

[M+HCOO]-

461.327241

211.7

[M+CH3COO]-

475.342891

229.5

[M+Na-2H]-

437.303706

202.1

[M]+

416.32849142

201.8

[M]-

416.32958858

201.8

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

(5alpha)-3-oxocholestan-26-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe