7alpha,25,27-trihydroxycholesterol (C27H46O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H46O4/c1-17(6-5-11-25(2,31)16-28)20-7-8-21-24-22(10-13-27(20,21)4)26(3)12-9-19(29)14-18(26)15-23(24)30/h15,17,19-24,28-31H,5-14,16H2,1-4H3/t17-,19+,20-,21+,22+,23-,24+,25?,26+,27-/m1/s1

InChIKey

JGEBMCVWDISKRI-NIYNOAIZSA-N

Compound name

(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-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]+	435.346876	213.5
[M+Na]+	457.328818	214.5
[M-H]-	433.332324	211.2
[M+NH4]+	452.373423	229.2
[M+K]+	473.302758	208.4
[M+H-H2O]+	417.336860	209.2
[M+HCOO]-	479.337801	213.1
[M+CH3COO]-	493.353451	226.1
[M+Na-2H]-	455.314266	210.0
[M]+	434.33905142	206.8
[M]-	434.34014858	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.346876

213.5

[M+Na]+

457.328818

214.5

[M-H]-

433.332324

211.2

[M+NH4]+

452.373423

229.2

[M+K]+

473.302758

208.4

[M+H-H2O]+

417.336860

209.2

[M+HCOO]-

479.337801

213.1

[M+CH3COO]-

493.353451

226.1

[M+Na-2H]-

455.314266

210.0

[M]+

434.33905142

206.8

[M]-

434.34014858

206.8

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

7alpha,25,27-trihydroxycholesterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe