PubChemLite - 3beta,25-dihydroxy-5alpha-cholest-8(14)-en-15-one (C27H44O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H44O3/c1-17(7-6-12-25(2,3)30)22-16-23(29)24-20-9-8-18-15-19(28)10-13-26(18,4)21(20)11-14-27(22,24)5/h17-19,21-22,28,30H,6-16H2,1-5H3/t17-,18+,19+,21+,22-,26+,27-/m1/s1

InChIKey

DXYFRJNQUITWCN-CUSDDEEJSA-N

Compound name

(3S,5S,9R,10S,13R,17R)-3-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-15-one

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]+	417.33632	209.1
[M+Na]+	439.31826	211.3
[M-H]-	415.32176	209.6
[M+NH4]+	434.36286	227.0
[M+K]+	455.29220	205.2
[M+H-H2O]+	399.32630	204.0
[M+HCOO]-	461.32724	211.8
[M+CH3COO]-	475.34289	227.5
[M+Na-2H]-	437.30371	205.7
[M]+	416.32849	203.4
[M]-	416.32959	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.33632

209.1

[M+Na]+

439.31826

211.3

[M-H]-

415.32176

209.6

[M+NH4]+

434.36286

227.0

[M+K]+

455.29220

205.2

[M+H-H2O]+

399.32630

204.0

[M+HCOO]-

461.32724

211.8

[M+CH3COO]-

475.34289

227.5

[M+Na-2H]-

437.30371

205.7

[M]+

416.32849

203.4

[M]-

416.32959

203.4

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

3beta,25-dihydroxy-5alpha-cholest-8(14)-en-15-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe