PubChemLite - 3-hydroxystigmast-5-en-7-one (C29H48O2)

Structural Information

Molecular Formula

SMILES

CCC(CCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C)C(C)C

InChI

InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-25,27,30H,7-16H2,1-6H3

InChIKey

ICFXJOAKQGDRCT-UHFFFAOYSA-N

Compound name

17-(5-ethyl-6-methylheptan-2-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-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]+	429.37270	213.0
[M+Na]+	451.35464	219.4
[M+NH4]+	446.39924	223.8
[M+K]+	467.32858	210.3
[M-H]-	427.35814	214.6
[M+Na-2H]-	449.34009	212.0
[M]+	428.36487	214.4
[M]-	428.36597	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.37270

213.0

[M+Na]+

451.35464

219.4

[M+NH4]+

446.39924

223.8

[M+K]+

467.32858

210.3

[M-H]-

427.35814

214.6

[M+Na-2H]-

449.34009

212.0

[M]+

428.36487

214.4

[M]-

428.36597

214.4

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

3-hydroxystigmast-5-en-7-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe