PubChemLite - Stigmastane-3,6-dione (C29H48O2)

Structural Information

Molecular Formula

SMILES

CCC(CCC(C)C1CCC2C1(CCC3C2CC(=O)C4C3(CCC(=O)C4)C)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/h18-20,22-26H,7-17H2,1-6H3

InChIKey

HMMVBUVVQLUGQA-UHFFFAOYSA-N

Compound name

17-(5-ethyl-6-methylheptan-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]+	429.37270	213.5
[M+Na]+	451.35464	214.0
[M-H]-	427.35814	215.6
[M+NH4]+	446.39924	231.7
[M+K]+	467.32858	208.1
[M+H-H2O]+	411.36268	207.1
[M+HCOO]-	473.36362	216.5
[M+CH3COO]-	487.37927	236.7
[M+Na-2H]-	449.34009	204.7
[M]+	428.36487	207.1
[M]-	428.36597	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.37270

213.5

[M+Na]+

451.35464

214.0

[M-H]-

427.35814

215.6

[M+NH4]+

446.39924

231.7

[M+K]+

467.32858

208.1

[M+H-H2O]+

411.36268

207.1

[M+HCOO]-

473.36362

216.5

[M+CH3COO]-

487.37927

236.7

[M+Na-2H]-

449.34009

204.7

[M]+

428.36487

207.1

[M]-

428.36597

207.1

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

Stigmastane-3,6-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe