PubChemLite - (22e,24r)-stigmasta-4,22-diene-3,6-dione (C29H44O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H44O2/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/h8-9,16,18-20,22-25H,7,10-15,17H2,1-6H3/b9-8+

InChIKey

XWHBTBBUPBKDBB-CMDGGOBGSA-N

Compound name

17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-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]+	425.34142	211.0
[M+Na]+	447.32336	212.8
[M-H]-	423.32686	213.6
[M+NH4]+	442.36796	229.4
[M+K]+	463.29730	206.3
[M+H-H2O]+	407.33140	204.6
[M+HCOO]-	469.33234	215.7
[M+CH3COO]-	483.34799	235.0
[M+Na-2H]-	445.30881	203.2
[M]+	424.33359	205.3
[M]-	424.33469	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.34142

211.0

[M+Na]+

447.32336

212.8

[M-H]-

423.32686

213.6

[M+NH4]+

442.36796

229.4

[M+K]+

463.29730

206.3

[M+H-H2O]+

407.33140

204.6

[M+HCOO]-

469.33234

215.7

[M+CH3COO]-

483.34799

235.0

[M+Na-2H]-

445.30881

203.2

[M]+

424.33359

205.3

[M]-

424.33469

205.3

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

(22e,24r)-stigmasta-4,22-diene-3,6-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe