Hydroxyisoergosterol (C28H44O2)

Structural Information

Molecular Formula

SMILES

CC(C)C(C)/C=C\C(C)C1CCC2C1(CC(C3=C2CC=C4C3(CCC(C4)O)C)O)C

InChI

InChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)23-11-12-24-22-10-9-20-15-21(29)13-14-27(20,5)26(22)25(30)16-28(23,24)6/h7-9,17-19,21,23-25,29-30H,10-16H2,1-6H3/b8-7-

InChIKey

RJWIGXOAUROSSK-FPLPWBNLSA-N

Compound name

17-[(Z)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol

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]+	413.341416	209.3
[M+Na]+	435.323358	211.3
[M-H]-	411.326864	210.0
[M+NH4]+	430.367963	227.3
[M+K]+	451.297298	204.6
[M+H-H2O]+	395.331400	203.7
[M+HCOO]-	457.332341	212.5
[M+CH3COO]-	471.347991	228.5
[M+Na-2H]-	433.308806	202.2
[M]+	412.33359142	202.8
[M]-	412.33468858	202.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.341416

209.3

[M+Na]+

435.323358

211.3

[M-H]-

411.326864

210.0

[M+NH4]+

430.367963

227.3

[M+K]+

451.297298

204.6

[M+H-H2O]+

395.331400

203.7

[M+HCOO]-

457.332341

212.5

[M+CH3COO]-

471.347991

228.5

[M+Na-2H]-

433.308806

202.2

[M]+

412.33359142

202.8

[M]-

412.33468858

202.8

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

Hydroxyisoergosterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe