PubChemLite - 5alpha-stigmast-22-ene-3,6-dione (C29H46O2)

Structural Information

Molecular Formula

SMILES

CCC(/C=C/C(C)C1CCC2C1(CCC3C2CC(=O)C4C3(CCC(=O)C4)C)C)C(C)C

InChI

InChI=1S/C29H46O2/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/h8-9,18-20,22-26H,7,10-17H2,1-6H3/b9-8+

InChIKey

FJQGCLCMDPGZHC-CMDGGOBGSA-N

Compound name

17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[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]+	427.35708	212.1
[M+Na]+	449.33902	213.0
[M-H]-	425.34252	214.3
[M+NH4]+	444.38362	230.4
[M+K]+	465.31296	206.5
[M+H-H2O]+	409.34706	205.9
[M+HCOO]-	471.34800	215.3
[M+CH3COO]-	485.36365	235.4
[M+Na-2H]-	447.32447	203.4
[M]+	426.34925	205.0
[M]-	426.35035	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.35708

212.1

[M+Na]+

449.33902

213.0

[M-H]-

425.34252

214.3

[M+NH4]+

444.38362

230.4

[M+K]+

465.31296

206.5

[M+H-H2O]+

409.34706

205.9

[M+HCOO]-

471.34800

215.3

[M+CH3COO]-

485.36365

235.4

[M+Na-2H]-

447.32447

203.4

[M]+

426.34925

205.0

[M]-

426.35035

205.0

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

5alpha-stigmast-22-ene-3,6-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe