PubChemLite - (6beta,24r)-6-hydroxystigmast-4-en-3-one (C29H48O2)

Structural Information

Molecular Formula

SMILES

CCC(CCC(C)C1CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)O)C)C(C)C

InChI

InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25,27,31H,7-15,17H2,1-6H3

InChIKey

IWNCBADONFSAAW-UHFFFAOYSA-N

Compound name

17-(5-ethyl-6-methylheptan-2-yl)-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-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	214.3
[M+Na]+	451.35464	215.1
[M-H]-	427.35814	215.5
[M+NH4]+	446.39924	232.0
[M+K]+	467.32858	209.0
[M+H-H2O]+	411.36268	208.1
[M+HCOO]-	473.36362	217.0
[M+CH3COO]-	487.37927	234.7
[M+Na-2H]-	449.34009	206.0
[M]+	428.36487	208.4
[M]-	428.36597	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.37270

214.3

[M+Na]+

451.35464

215.1

[M-H]-

427.35814

215.5

[M+NH4]+

446.39924

232.0

[M+K]+

467.32858

209.0

[M+H-H2O]+

411.36268

208.1

[M+HCOO]-

473.36362

217.0

[M+CH3COO]-

487.37927

234.7

[M+Na-2H]-

449.34009

206.0

[M]+

428.36487

208.4

[M]-

428.36597

208.4

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

(6beta,24r)-6-hydroxystigmast-4-en-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe