Cholestenoic acid (C27H44O3)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC[C@@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)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/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/t17-,18-,20+,21+,22-,23+,24+,26+,27-/m1/s1

InChIKey

WVXOMPRLWLXFAP-KQOPCUSDSA-N

Compound name

(2R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[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	209.8
[M+Na]+	439.318258	210.1
[M-H]-	415.321764	209.7
[M+NH4]+	434.362863	227.0
[M+K]+	455.292198	204.4
[M+H-H2O]+	399.326300	204.0
[M+HCOO]-	461.327241	212.0
[M+CH3COO]-	475.342891	227.5
[M+Na-2H]-	437.303706	203.1
[M]+	416.32849142	202.7
[M]-	416.32958858	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.336316

209.8

[M+Na]+

439.318258

210.1

[M-H]-

415.321764

209.7

[M+NH4]+

434.362863

227.0

[M+K]+

455.292198

204.4

[M+H-H2O]+

399.326300

204.0

[M+HCOO]-

461.327241

212.0

[M+CH3COO]-

475.342891

227.5

[M+Na-2H]-

437.303706

203.1

[M]+

416.32849142

202.7

[M]-

416.32958858

202.7

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

Cholestenoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe