PubChemLite - 25-hydroxy-7-dehydrocholesterol (C27H44O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H44O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8-9,18,20,22-24,28-29H,6-7,10-17H2,1-5H3/t18-,20+,22-,23+,24+,26+,27-/m1/s1

InChIKey

JJFYNCJHSCTBPW-TVQCKQBJSA-N

Compound name

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

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]+	401.34142	207.3
[M+Na]+	423.32336	209.5
[M-H]-	399.32686	207.9
[M+NH4]+	418.36796	225.8
[M+K]+	439.29730	203.0
[M+H-H2O]+	383.33140	201.5
[M+HCOO]-	445.33234	211.2
[M+CH3COO]-	459.34799	224.3
[M+Na-2H]-	421.30881	204.7
[M]+	400.33359	201.8
[M]-	400.33469	201.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.34142

207.3

[M+Na]+

423.32336

209.5

[M-H]-

399.32686

207.9

[M+NH4]+

418.36796

225.8

[M+K]+

439.29730

203.0

[M+H-H2O]+

383.33140

201.5

[M+HCOO]-

445.33234

211.2

[M+CH3COO]-

459.34799

224.3

[M+Na-2H]-

421.30881

204.7

[M]+

400.33359

201.8

[M]-

400.33469

201.8

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

25-hydroxy-7-dehydrocholesterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe