PubChemLite - (22e,24r)-ergosta-7,22-diene-3,6-dione (C28H42O2)

Structural Information

Molecular Formula

SMILES

C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC(=O)[C@@H]4[C@@]3(CCC(=O)C4)C)C

InChI

InChI=1S/C28H42O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h7-8,16-19,22-25H,9-15H2,1-6H3/b8-7+/t18-,19+,22+,23-,24-,25+,27+,28+/m0/s1

InChIKey

AGFWEYQAOQMEEO-KRGQBHGKSA-N

Compound name

(5S,9R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,4,5,9,11,12,14,15,16,17-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]+	411.32576	206.5
[M+Na]+	433.30770	208.9
[M-H]-	409.31120	209.5
[M+NH4]+	428.35230	225.6
[M+K]+	449.28164	202.5
[M+H-H2O]+	393.31574	200.3
[M+HCOO]-	455.31668	211.6
[M+CH3COO]-	469.33233	232.1
[M+Na-2H]-	431.29315	199.3
[M]+	410.31793	200.6
[M]-	410.31903	200.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.32576

206.5

[M+Na]+

433.30770

208.9

[M-H]-

409.31120

209.5

[M+NH4]+

428.35230

225.6

[M+K]+

449.28164

202.5

[M+H-H2O]+

393.31574

200.3

[M+HCOO]-

455.31668

211.6

[M+CH3COO]-

469.33233

232.1

[M+Na-2H]-

431.29315

199.3

[M]+

410.31793

200.6

[M]-

410.31903

200.6

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

(22e,24r)-ergosta-7,22-diene-3,6-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe