24-ethylcholesta-5,23e-dien-3beta-ol (C29H48O)

Structural Information

Molecular Formula

SMILES

CC/C(=C\C[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)/C(C)C

InChI

InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h9-10,19-20,23-27,30H,7-8,11-18H2,1-6H3/b21-9+/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1

InChIKey

JNYKCGNCXSSXEF-JACNMLTHSA-N

Compound name

(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5-ethyl-6-methylhept-4-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-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	212.6
[M+Na]+	435.359718	212.7
[M-H]-	411.363224	213.5
[M+NH4]+	430.404323	230.8
[M+K]+	451.333658	205.8
[M+H-H2O]+	395.367760	206.0
[M+HCOO]-	457.368701	215.3
[M+CH3COO]-	471.384351	230.7
[M+Na-2H]-	433.345166	204.4
[M]+	412.36995142	204.6
[M]-	412.37104858	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.377776

212.6

[M+Na]+

435.359718

212.7

[M-H]-

411.363224

213.5

[M+NH4]+

430.404323

230.8

[M+K]+

451.333658

205.8

[M+H-H2O]+

395.367760

206.0

[M+HCOO]-

457.368701

215.3

[M+CH3COO]-

471.384351

230.7

[M+Na-2H]-

433.345166

204.4

[M]+

412.36995142

204.6

[M]-

412.37104858

204.6

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

24-ethylcholesta-5,23e-dien-3beta-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe