PubChemLite - Trihydroxycoprostane (C27H48O3)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[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(CC[C@H](C4)O)C)O)O)C

InChI

InChI=1S/C27H48O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-25,28-30H,6-15H2,1-5H3/t17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1

InChIKey

RIVQQZVHIVNQFH-XJZYBRFWSA-N

Compound name

(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol

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]+	421.36763	211.3
[M+Na]+	443.34957	212.1
[M-H]-	419.35307	210.0
[M+NH4]+	438.39417	228.4
[M+K]+	459.32351	205.9
[M+H-H2O]+	403.35761	206.5
[M+HCOO]-	465.35855	211.2
[M+CH3COO]-	479.37420	228.2
[M+Na-2H]-	441.33502	203.5
[M]+	420.35980	203.2
[M]-	420.36090	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.36763

211.3

[M+Na]+

443.34957

212.1

[M-H]-

419.35307

210.0

[M+NH4]+

438.39417

228.4

[M+K]+

459.32351

205.9

[M+H-H2O]+

403.35761

206.5

[M+HCOO]-

465.35855

211.2

[M+CH3COO]-

479.37420

228.2

[M+Na-2H]-

441.33502

203.5

[M]+

420.35980

203.2

[M]-

420.36090

203.2

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

Trihydroxycoprostane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe