24-methylene-cholestan-3beta-ol (C28H48O)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C

InChI

InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18,20-26,29H,3,7-17H2,1-2,4-6H3/t20-,21+,22+,23+,24-,25+,26+,27+,28-/m1/s1

InChIKey

NYWZDGGKTLARLX-PGAJIAHISA-N

Compound name

(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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]+	401.377776	209.3
[M+Na]+	423.359718	208.8
[M-H]-	399.363224	209.9
[M+NH4]+	418.404323	227.8
[M+K]+	439.333658	202.2
[M+H-H2O]+	383.367760	203.0
[M+HCOO]-	445.368701	210.8
[M+CH3COO]-	459.384351	228.9
[M+Na-2H]-	421.345166	200.6
[M]+	400.36995142	199.6
[M]-	400.37104858	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.377776

209.3

[M+Na]+

423.359718

208.8

[M-H]-

399.363224

209.9

[M+NH4]+

418.404323

227.8

[M+K]+

439.333658

202.2

[M+H-H2O]+

383.367760

203.0

[M+HCOO]-

445.368701

210.8

[M+CH3COO]-

459.384351

228.9

[M+Na-2H]-

421.345166

200.6

[M]+

400.36995142

199.6

[M]-

400.37104858

199.6

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

24-methylene-cholestan-3beta-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe