PubChemLite - 25-hydroxycholesterol (C27H46O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H46O2/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/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1

InChIKey

INBGSXNNRGWLJU-ZHHJOTBYSA-N

Compound name

(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-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]+	403.35708	204.7
[M+Na]+	425.33902	211.0
[M+NH4]+	420.38362	215.7
[M+K]+	441.31296	202.2
[M-H]-	401.34252	205.8
[M+Na-2H]-	423.32447	204.8
[M]+	402.34925	206.1
[M]-	402.35035	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.35708

204.7

[M+Na]+

425.33902

211.0

[M+NH4]+

420.38362

215.7

[M+K]+

441.31296

202.2

[M-H]-

401.34252

205.8

[M+Na-2H]-

423.32447

204.8

[M]+

402.34925

206.1

[M]-

402.35035

206.1

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

25-hydroxycholesterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe