PubChemLite - 14alpha-hydroxy-5beta-cholest-7-ene-3,6-dione (C27H42O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H42O3/c1-17(2)7-6-8-18(3)20-11-14-27(30)22-16-24(29)23-15-19(28)9-12-25(23,4)21(22)10-13-26(20,27)5/h16-18,20-21,23,30H,6-15H2,1-5H3/t18-,20-,21+,23+,25-,26-,27-/m1/s1

InChIKey

AJPPBYXIXOLGAV-QHKDMNIJSA-N

Compound name

(5R,9R,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6-dione

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]+	415.32068	206.0
[M+Na]+	437.30262	209.4
[M-H]-	413.30612	207.9
[M+NH4]+	432.34722	226.3
[M+K]+	453.27656	203.4
[M+H-H2O]+	397.31066	200.2
[M+HCOO]-	459.31160	210.8
[M+CH3COO]-	473.32725	229.1
[M+Na-2H]-	435.28807	201.6
[M]+	414.31285	201.5
[M]-	414.31395	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.32068

206.0

[M+Na]+

437.30262

209.4

[M-H]-

413.30612

207.9

[M+NH4]+

432.34722

226.3

[M+K]+

453.27656

203.4

[M+H-H2O]+

397.31066

200.2

[M+HCOO]-

459.31160

210.8

[M+CH3COO]-

473.32725

229.1

[M+Na-2H]-

435.28807

201.6

[M]+

414.31285

201.5

[M]-

414.31395

201.5

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

14alpha-hydroxy-5beta-cholest-7-ene-3,6-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe