PubChemLite - 24(s)-hydroxycholesterol (C27H46O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CC[C@@H](C(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/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1

InChIKey

IOWMKBFJCNLRTC-XWXSNNQWSA-N

Compound name

(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-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	208.3
[M+Na]+	425.33902	208.5
[M-H]-	401.34252	208.3
[M+NH4]+	420.38362	226.3
[M+K]+	441.31296	202.6
[M+H-H2O]+	385.34706	202.5
[M+HCOO]-	447.34800	210.1
[M+CH3COO]-	461.36365	226.1
[M+Na-2H]-	423.32447	201.2
[M]+	402.34925	200.4
[M]-	402.35035	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.35708

208.3

[M+Na]+

425.33902

208.5

[M-H]-

401.34252

208.3

[M+NH4]+

420.38362

226.3

[M+K]+

441.31296

202.6

[M+H-H2O]+

385.34706

202.5

[M+HCOO]-

447.34800

210.1

[M+CH3COO]-

461.36365

226.1

[M+Na-2H]-

423.32447

201.2

[M]+

402.34925

200.4

[M]-

402.35035

200.4

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

24(s)-hydroxycholesterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe