PubChemLite - (3beta,22e,24r)-3-hydroxyergosta-5,8,22-trien-7-one (C28H42O2)

Structural Information

Molecular Formula

SMILES

CC(C)C(C)/C=C/C(C)C1CCC2C1(CCC3=C2C(=O)C=C4C3(CCC(C4)O)C)C

InChI

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

InChIKey

UOHNARRKDSHFLD-BQYQJAHWSA-N

Compound name

17-[(E)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-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	206.8
[M+Na]+	433.30770	214.4
[M+NH4]+	428.35230	217.6
[M+K]+	449.28164	205.3
[M-H]-	409.31120	208.4
[M+Na-2H]-	431.29315	206.9
[M]+	410.31793	208.5
[M]-	410.31903	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.32576

206.8

[M+Na]+

433.30770

214.4

[M+NH4]+

428.35230

217.6

[M+K]+

449.28164

205.3

[M-H]-

409.31120

208.4

[M+Na-2H]-

431.29315

206.9

[M]+

410.31793

208.5

[M]-

410.31903

208.5

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

(3beta,22e,24r)-3-hydroxyergosta-5,8,22-trien-7-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe