4a-formyl-5a-cholesta-8,24-dien-3b-ol (C28H44O2)

Structural Information

Molecular Formula

SMILES

CC(CCC=C(C)C)C1CCC2C1(CCC3=C2CCC4C3(CCC(C4C=O)O)C)C

InChI

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

InChIKey

ZLQSSFNCEUGGJF-UHFFFAOYSA-N

Compound name

3-hydroxy-10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carbaldehyde

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	209.2
[M+Na]+	435.323358	211.2
[M-H]-	411.326864	210.7
[M+NH4]+	430.367963	227.7
[M+K]+	451.297298	204.1
[M+H-H2O]+	395.331400	202.9
[M+HCOO]-	457.332341	213.6
[M+CH3COO]-	471.347991	229.6
[M+Na-2H]-	433.308806	202.6
[M]+	412.33359142	202.8
[M]-	412.33468858	202.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.341416

209.2

[M+Na]+

435.323358

211.2

[M-H]-

411.326864

210.7

[M+NH4]+

430.367963

227.7

[M+K]+

451.297298

204.1

[M+H-H2O]+

395.331400

202.9

[M+HCOO]-

457.332341

213.6

[M+CH3COO]-

471.347991

229.6

[M+Na-2H]-

433.308806

202.6

[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.

4a-formyl-5a-cholesta-8,24-dien-3b-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe