(3xi,4alpha,5alpha,14alpha)-4,14-dimethylergosta-8,24-dien-3-ol (C30H50O)

Structural Information

Molecular Formula

SMILES

CC1C2CCC3=C(C2(CCC1O)C)CCC4(C3(CCC4C(C)CCC(=C(C)C)C)C)C

InChI

InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h21-24,27,31H,9-18H2,1-8H3

InChIKey

GCZFZGBLBXBCJP-UHFFFAOYSA-N

Compound name

17-(5,6-dimethylhept-5-en-2-yl)-4,10,13,14-tetramethyl-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]+	427.393446	213.5
[M+Na]+	449.375388	215.4
[M-H]-	425.378894	215.0
[M+NH4]+	444.419993	233.6
[M+K]+	465.349328	208.6
[M+H-H2O]+	409.383430	207.6
[M+HCOO]-	471.384371	215.8
[M+CH3COO]-	485.400021	234.5
[M+Na-2H]-	447.360836	205.8
[M]+	426.38562142	206.8
[M]-	426.38671858	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.393446

213.5

[M+Na]+

449.375388

215.4

[M-H]-

425.378894

215.0

[M+NH4]+

444.419993

233.6

[M+K]+

465.349328

208.6

[M+H-H2O]+

409.383430

207.6

[M+HCOO]-

471.384371

215.8

[M+CH3COO]-

485.400021

234.5

[M+Na-2H]-

447.360836

205.8

[M]+

426.38562142

206.8

[M]-

426.38671858

206.8

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

(3xi,4alpha,5alpha,14alpha)-4,14-dimethylergosta-8,24-dien-3-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe