Simiarenol (C30H50O)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@@]4([C@@H]3CC=C5[C@H]4CC[C@@H](C5(C)C)O)C)C)C)C

InChI

InChI=1S/C30H50O/c1-19(2)20-9-12-23-27(20,5)15-17-30(8)24-13-10-21-22(11-14-25(31)26(21,3)4)28(24,6)16-18-29(23,30)7/h10,19-20,22-25,31H,9,11-18H2,1-8H3/t20-,22-,23-,24+,25+,27-,28+,29+,30-/m1/s1

InChIKey

XVXPXUMUGATHPD-JMJRLLIOSA-N

Compound name

(3R,3aR,5aR,5bS,9S,11aS,11bR,13aS,13bR)-3a,5a,8,8,11b,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,9,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-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	209.8
[M+Na]+	449.375388	214.8
[M-H]-	425.378894	212.4
[M+NH4]+	444.419993	234.4
[M+K]+	465.349328	206.9
[M+H-H2O]+	409.383430	201.2
[M+HCOO]-	471.384371	210.5
[M+CH3COO]-	485.400021	215.5
[M+Na-2H]-	447.360836	205.9
[M]+	426.38562142	202.3
[M]-	426.38671858	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.393446

209.8

[M+Na]+

449.375388

214.8

[M-H]-

425.378894

212.4

[M+NH4]+

444.419993

234.4

[M+K]+

465.349328

206.9

[M+H-H2O]+

409.383430

201.2

[M+HCOO]-

471.384371

210.5

[M+CH3COO]-

485.400021

215.5

[M+Na-2H]-

447.360836

205.9

[M]+

426.38562142

202.3

[M]-

426.38671858

202.3

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

Simiarenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe