(3beta,4alpha,5alpha,23e)-4-methylergosta-7,23-dien-3-ol (C29H48O)

Structural Information

Molecular Formula

SMILES

CC1C(CCC2(C1CC=C3C2CCC4(C3CCC4C(C)C/C=C(\C)/C(C)C)C)C)O

InChI

InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h8,10,18,20-21,23-27,30H,9,11-17H2,1-7H3/b19-8+

InChIKey

CTWRZEHGRSDRPG-UFWORHAWSA-N

Compound name

17-[(E)-5,6-dimethylhept-4-en-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

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]+	413.377776	211.3
[M+Na]+	435.359718	212.4
[M-H]-	411.363224	212.7
[M+NH4]+	430.404323	229.9
[M+K]+	451.333658	205.6
[M+H-H2O]+	395.367760	205.2
[M+HCOO]-	457.368701	214.0
[M+CH3COO]-	471.384351	232.0
[M+Na-2H]-	433.345166	202.7
[M]+	412.36995142	203.8
[M]-	412.37104858	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.377776

211.3

[M+Na]+

435.359718

212.4

[M-H]-

411.363224

212.7

[M+NH4]+

430.404323

229.9

[M+K]+

451.333658

205.6

[M+H-H2O]+

395.367760

205.2

[M+HCOO]-

457.368701

214.0

[M+CH3COO]-

471.384351

232.0

[M+Na-2H]-

433.345166

202.7

[M]+

412.36995142

203.8

[M]-

412.37104858

203.8

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

(3beta,4alpha,5alpha,23e)-4-methylergosta-7,23-dien-3-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe