(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]+	411.325756	207.5
[M+Na]+	433.307698	210.1
[M-H]-	409.311204	209.5
[M+NH4]+	428.352303	226.1
[M+K]+	449.281638	203.5
[M+H-H2O]+	393.315740	201.5
[M+HCOO]-	455.316681	212.3
[M+CH3COO]-	469.332331	230.1
[M+Na-2H]-	431.293146	200.8
[M]+	410.31793142	202.0
[M]-	410.31902858	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.325756

207.5

[M+Na]+

433.307698

210.1

[M-H]-

409.311204

209.5

[M+NH4]+

428.352303

226.1

[M+K]+

449.281638

203.5

[M+H-H2O]+

393.315740

201.5

[M+HCOO]-

455.316681

212.3

[M+CH3COO]-

469.332331

230.1

[M+Na-2H]-

431.293146

200.8

[M]+

410.31793142

202.0

[M]-

410.31902858

202.0

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