PubChemLite - 15beta-hydroxycholestene (C27H46O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1C[C@H](C2=C3CC[C@H]4C[C@H](CC[C@@]4([C@H]3CC[C@]12C)C)O)O

InChI

InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)23-16-24(29)25-21-10-9-19-15-20(28)11-13-26(19,4)22(21)12-14-27(23,25)5/h17-20,22-24,28-29H,6-16H2,1-5H3/t18-,19+,20+,22+,23-,24-,26+,27-/m1/s1

InChIKey

KKIKOXDIBFWEEX-JLKOBJEXSA-N

Compound name

(3S,5S,9R,10S,13R,15R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,15-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]+	403.35708	207.8
[M+Na]+	425.33902	209.2
[M-H]-	401.34252	208.1
[M+NH4]+	420.38362	226.1
[M+K]+	441.31296	202.7
[M+H-H2O]+	385.34706	201.9
[M+HCOO]-	447.34800	210.6
[M+CH3COO]-	461.36365	226.4
[M+Na-2H]-	423.32447	201.2
[M]+	402.34925	200.8
[M]-	402.35035	200.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.35708

207.8

[M+Na]+

425.33902

209.2

[M-H]-

401.34252

208.1

[M+NH4]+

420.38362

226.1

[M+K]+

441.31296

202.7

[M+H-H2O]+

385.34706

201.9

[M+HCOO]-

447.34800

210.6

[M+CH3COO]-

461.36365

226.4

[M+Na-2H]-

423.32447

201.2

[M]+

402.34925

200.8

[M]-

402.35035

200.8

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

15beta-hydroxycholestene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe