PubChemLite - 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]+	417.33632	207.8
[M+Na]+	439.31826	213.2
[M+NH4]+	434.36286	217.9
[M+K]+	455.29220	205.2
[M-H]-	415.32176	208.4
[M+Na-2H]-	437.30371	206.5
[M]+	416.32849	208.7
[M]-	416.32959	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.33632

207.8

[M+Na]+

439.31826

213.2

[M+NH4]+

434.36286

217.9

[M+K]+

455.29220

205.2

[M-H]-

415.32176

208.4

[M+Na-2H]-

437.30371

206.5

[M]+

416.32849

208.7

[M]-

416.32959

208.7

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