25-methylgramisterol (C30H50O)

Structural Information

Molecular Formula

SMILES

CC1C(CCC2(C1CC=C3C2CCC4(C3CCC4C(C)CCC(=C)C(C)(C)C)C)C)O

InChI

InChI=1S/C30H50O/c1-19(9-10-20(2)28(4,5)6)23-13-14-25-22-11-12-24-21(3)27(31)16-18-30(24,8)26(22)15-17-29(23,25)7/h11,19,21,23-27,31H,2,9-10,12-18H2,1,3-8H3

InChIKey

KRMCRDNDVNGZDL-UHFFFAOYSA-N

Compound name

17-(6,6-dimethyl-5-methylideneheptan-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]+	427.393446	214.9
[M+Na]+	449.375388	216.2
[M-H]-	425.378894	216.2
[M+NH4]+	444.419993	233.1
[M+K]+	465.349328	209.4
[M+H-H2O]+	409.383430	209.3
[M+HCOO]-	471.384371	216.7
[M+CH3COO]-	485.400021	234.5
[M+Na-2H]-	447.360836	208.4
[M]+	426.38562142	208.0
[M]-	426.38671858	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.393446

214.9

[M+Na]+

449.375388

216.2

[M-H]-

425.378894

216.2

[M+NH4]+

444.419993

233.1

[M+K]+

465.349328

209.4

[M+H-H2O]+

409.383430

209.3

[M+HCOO]-

471.384371

216.7

[M+CH3COO]-

485.400021

234.5

[M+Na-2H]-

447.360836

208.4

[M]+

426.38562142

208.0

[M]-

426.38671858

208.0

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

25-methylgramisterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe