Baruol (C30H50O)

Structural Information

Molecular Formula

SMILES

CC(=CCC[C@@]1(CC[C@@]2([C@H]3CC=C4[C@H]([C@@]3(CC[C@]2(C1)C)C)CC[C@@H](C4(C)C)O)C)C)C

InChI

InChI=1S/C30H50O/c1-21(2)10-9-15-27(5)16-19-30(8)24-13-11-22-23(12-14-25(31)26(22,3)4)29(24,7)18-17-28(30,6)20-27/h10-11,23-25,31H,9,12-20H2,1-8H3/t23-,24+,25+,27-,28+,29+,30-/m1/s1

InChIKey

XJJAVFWIAXATMT-KNUFMLCHSA-N

Compound name

(2S,4aS,4bR,6aS,8R,10aR,10bS)-1,1,4b,6a,8,10a-hexamethyl-8-(4-methylpent-3-enyl)-3,4,4a,5,6,7,9,10,10b,11-decahydro-2H-chrysen-2-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	207.3
[M+Na]+	449.375388	211.4
[M-H]-	425.378894	209.0
[M+NH4]+	444.419993	229.3
[M+K]+	465.349328	204.8
[M+H-H2O]+	409.383430	199.1
[M+HCOO]-	471.384371	209.5
[M+CH3COO]-	485.400021	232.9
[M+Na-2H]-	447.360836	205.7
[M]+	426.38562142	201.0
[M]-	426.38671858	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.393446

207.3

[M+Na]+

449.375388

211.4

[M-H]-

425.378894

209.0

[M+NH4]+

444.419993

229.3

[M+K]+

465.349328

204.8

[M+H-H2O]+

409.383430

199.1

[M+HCOO]-

471.384371

209.5

[M+CH3COO]-

485.400021

232.9

[M+Na-2H]-

447.360836

205.7

[M]+

426.38562142

201.0

[M]-

426.38671858

201.0

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

Baruol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe