PubChemLite - (6alpha,22e)-6-hydroxy-4,7,22-ergostatrien-3-one (C28H42O2)

Structural Information

Molecular Formula

SMILES

CC(C)C(C)/C=C/C(C)C1CCC2C1(CCC3C2=CC(C4=CC(=O)CCC34C)O)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/h7-8,15-19,22-24,26,30H,9-14H2,1-6H3/b8-7+

InChIKey

IVVQZKHUQOPDBT-BQYQJAHWSA-N

Compound name

17-[(E)-5,6-dimethylhept-3-en-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[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]+	411.32576	207.5
[M+Na]+	433.30770	210.1
[M-H]-	409.31120	209.5
[M+NH4]+	428.35230	226.1
[M+K]+	449.28164	203.5
[M+H-H2O]+	393.31574	201.5
[M+HCOO]-	455.31668	212.3
[M+CH3COO]-	469.33233	230.1
[M+Na-2H]-	431.29315	200.8
[M]+	410.31793	202.0
[M]-	410.31903	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.32576

207.5

[M+Na]+

433.30770

210.1

[M-H]-

409.31120

209.5

[M+NH4]+

428.35230

226.1

[M+K]+

449.28164

203.5

[M+H-H2O]+

393.31574

201.5

[M+HCOO]-

455.31668

212.3

[M+CH3COO]-

469.33233

230.1

[M+Na-2H]-

431.29315

200.8

[M]+

410.31793

202.0

[M]-

410.31903

202.0

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

(6alpha,22e)-6-hydroxy-4,7,22-ergostatrien-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe