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]+	421.367626	211.3
[M+Na]+	443.349568	212.1
[M-H]-	419.353074	210.0
[M+NH4]+	438.394173	228.4
[M+K]+	459.323508	205.9
[M+H-H2O]+	403.357610	206.5
[M+HCOO]-	465.358551	211.2
[M+CH3COO]-	479.374201	228.2
[M+Na-2H]-	441.335016	203.5
[M]+	420.35980142	203.2
[M]-	420.36089858	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.367626

211.3

[M+Na]+

443.349568

212.1

[M-H]-

419.353074

210.0

[M+NH4]+

438.394173

228.4

[M+K]+

459.323508

205.9

[M+H-H2O]+

403.357610

206.5

[M+HCOO]-

465.358551

211.2

[M+CH3COO]-

479.374201

228.2

[M+Na-2H]-

441.335016

203.5

[M]+

420.35980142

203.2

[M]-

420.36089858

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