PubChemLite - 3beta,5alpha,9alpha-trihydroxycholest-7-en-6-one (C27H44O4)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3(C2=CC(=O)[C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C

InChI

InChI=1S/C27H44O4/c1-17(2)7-6-8-18(3)20-9-10-21-22-15-23(29)27(31)16-19(28)11-12-25(27,5)26(22,30)14-13-24(20,21)4/h15,17-21,28,30-31H,6-14,16H2,1-5H3/t18-,19+,20-,21+,24-,25-,26-,27+/m1/s1

InChIKey

ZCLQYYLSPFQSHW-CFENXJPASA-N

Compound name

(3S,5R,9R,10R,13R,14R,17R)-3,5,9-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-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]+	433.33125	209.8
[M+Na]+	455.31319	213.4
[M-H]-	431.31669	209.3
[M+NH4]+	450.35779	230.1
[M+K]+	471.28713	207.5
[M+H-H2O]+	415.32123	205.4
[M+HCOO]-	477.32217	211.6
[M+CH3COO]-	491.33782	227.4
[M+Na-2H]-	453.29864	206.7
[M]+	432.32342	205.0
[M]-	432.32452	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.33125

209.8

[M+Na]+

455.31319

213.4

[M-H]-

431.31669

209.3

[M+NH4]+

450.35779

230.1

[M+K]+

471.28713

207.5

[M+H-H2O]+

415.32123

205.4

[M+HCOO]-

477.32217

211.6

[M+CH3COO]-

491.33782

227.4

[M+Na-2H]-

453.29864

206.7

[M]+

432.32342

205.0

[M]-

432.32452

205.0

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

3beta,5alpha,9alpha-trihydroxycholest-7-en-6-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe