14-methyl-cholest-8-en-3beta-ol (C28H48O)

Structural Information

Molecular Formula

SMILES

CC(C)CCCC(C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H](C4)O)C)C)C

InChI

InChI=1S/C28H48O/c1-19(2)8-7-9-20(3)23-13-16-28(6)25-11-10-21-18-22(29)12-15-26(21,4)24(25)14-17-27(23,28)5/h19-23,29H,7-18H2,1-6H3/t20?,21?,22-,23+,26-,27+,28-/m0/s1

InChIKey

CYEADWAQMXQSDD-KBZHUVSESA-N

Compound name

(3S,10S,13R,14R,17R)-10,13,14-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[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	208.4
[M+Na]+	423.359718	210.2
[M-H]-	399.363224	209.9
[M+NH4]+	418.404323	229.3
[M+K]+	439.333658	203.6
[M+H-H2O]+	383.367760	201.7
[M+HCOO]-	445.368701	212.3
[M+CH3COO]-	459.384351	227.9
[M+Na-2H]-	421.345166	202.9
[M]+	400.36995142	202.0
[M]-	400.37104858	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.377776

208.4

[M+Na]+

423.359718

210.2

[M-H]-

399.363224

209.9

[M+NH4]+

418.404323

229.3

[M+K]+

439.333658

203.6

[M+H-H2O]+

383.367760

201.7

[M+HCOO]-

445.368701

212.3

[M+CH3COO]-

459.384351

227.9

[M+Na-2H]-

421.345166

202.9

[M]+

400.36995142

202.0

[M]-

400.37104858

202.0

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

14-methyl-cholest-8-en-3beta-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe