PubChemLite - Hipposterol (C27H48O3)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CC[C@@H](/C2=C\CO)[C@]3(CC[C@@H](C[C@@H]3O)O)C)C

InChI

InChI=1S/C27H48O3/c1-18(2)7-6-8-19(3)22-9-10-23-21(13-16-28)24(12-15-26(22,23)4)27(5)14-11-20(29)17-25(27)30/h13,18-20,22-25,28-30H,6-12,14-17H2,1-5H3/b21-13-/t19-,20+,22-,23+,24+,25+,26-,27-/m1/s1

InChIKey

IQSTZRCIVTWSDM-XLPQHYNXSA-N

Compound name

(1S,3S,4R)-4-[(1R,3aR,4Z,5S,7aR)-4-(2-hydroxyethylidene)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-4-methylcyclohexane-1,3-diol

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	211.1
[M+Na]+	443.34957	211.2
[M-H]-	419.35307	211.7
[M+NH4]+	438.39417	226.2
[M+K]+	459.32351	205.4
[M+H-H2O]+	403.35761	206.4
[M+HCOO]-	465.35855	215.3
[M+CH3COO]-	479.37420	225.3
[M+Na-2H]-	441.33502	202.0
[M]+	420.35980	203.6
[M]-	420.36090	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.36763

211.1

[M+Na]+

443.34957

211.2

[M-H]-

419.35307

211.7

[M+NH4]+

438.39417

226.2

[M+K]+

459.32351

205.4

[M+H-H2O]+

403.35761

206.4

[M+HCOO]-

465.35855

215.3

[M+CH3COO]-

479.37420

225.3

[M+Na-2H]-

441.33502

202.0

[M]+

420.35980

203.6

[M]-

420.36090

203.6

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

Hipposterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe