PubChemLite - 19-hydroxycholesterol (C27H46O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H46O2/c1-18(2)6-5-7-19(3)23-10-11-24-22-9-8-20-16-21(29)12-15-27(20,17-28)25(22)13-14-26(23,24)4/h8,18-19,21-25,28-29H,5-7,9-17H2,1-4H3/t19-,21+,22+,23-,24+,25+,26-,27-/m1/s1

InChIKey

YRWIUNJQYGATHV-FTLVODPJSA-N

Compound name

(3S,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-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	208.6
[M+Na]+	425.33902	209.1
[M-H]-	401.34252	208.5
[M+NH4]+	420.38362	226.6
[M+K]+	441.31296	202.5
[M+H-H2O]+	385.34706	202.2
[M+HCOO]-	447.34800	211.4
[M+CH3COO]-	461.36365	225.1
[M+Na-2H]-	423.32447	202.5
[M]+	402.34925	201.2
[M]-	402.35035	201.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.35708

208.6

[M+Na]+

425.33902

209.1

[M-H]-

401.34252

208.5

[M+NH4]+

420.38362

226.6

[M+K]+

441.31296

202.5

[M+H-H2O]+

385.34706

202.2

[M+HCOO]-

447.34800

211.4

[M+CH3COO]-

461.36365

225.1

[M+Na-2H]-

423.32447

202.5

[M]+

402.34925

201.2

[M]-

402.35035

201.2

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

19-hydroxycholesterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe