Cholest-7-en-3beta,5alpha,6alpha,9alpha-tetrol (C27H46O4)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3(C2=C[C@@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)O)C

InChI

InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)20-9-10-21-22-15-23(29)27(31)16-19(28)11-12-25(27,5)26(22,30)14-13-24(20,21)4/h15,17-21,23,28-31H,6-14,16H2,1-5H3/t18-,19+,20-,21+,23+,24-,25-,26-,27+/m1/s1

InChIKey

GOMPWPOKPPQMCD-BCBAPGJRSA-N

Compound name

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

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]+	435.346876	211.9
[M+Na]+	457.328818	214.9
[M-H]-	433.332324	210.1
[M+NH4]+	452.373423	231.5
[M+K]+	473.302758	208.9
[M+H-H2O]+	417.336860	207.8
[M+HCOO]-	479.337801	212.0
[M+CH3COO]-	493.353451	226.0
[M+Na-2H]-	455.314266	208.4
[M]+	434.33905142	206.1
[M]-	434.34014858	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.346876

211.9

[M+Na]+

457.328818

214.9

[M-H]-

433.332324

210.1

[M+NH4]+

452.373423

231.5

[M+K]+

473.302758

208.9

[M+H-H2O]+

417.336860

207.8

[M+HCOO]-

479.337801

212.0

[M+CH3COO]-

493.353451

226.0

[M+Na-2H]-

455.314266

208.4

[M]+

434.33905142

206.1

[M]-

434.34014858

206.1

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

Cholest-7-en-3beta,5alpha,6alpha,9alpha-tetrol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe