Squalen-1-ol (C30H50O)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/C)\CO)/C)/C)C

InChI

InChI=1S/C30H50O/c1-25(2)14-10-17-28(5)20-11-18-26(3)15-8-9-16-27(4)19-12-21-29(6)22-13-23-30(7)24-31/h14-16,20-21,23,31H,8-13,17-19,22,24H2,1-7H3/b26-15+,27-16+,28-20+,29-21+,30-23-

InChIKey

KUUFWQLGJNRKBA-MKOBDFFMSA-N

Compound name

(2Z,6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-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	222.1
[M+Na]+	449.375388	220.2
[M-H]-	425.378894	208.3
[M+NH4]+	444.419993	220.1
[M+K]+	465.349328	212.5
[M+H-H2O]+	409.383430	215.2
[M+HCOO]-	471.384371	215.3
[M+CH3COO]-	485.400021	233.9
[M+Na-2H]-	447.360836	209.0
[M]+	426.38562142	214.3
[M]-	426.38671858	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.393446

222.1

[M+Na]+

449.375388

220.2

[M-H]-

425.378894

208.3

[M+NH4]+

444.419993

220.1

[M+K]+

465.349328

212.5

[M+H-H2O]+

409.383430

215.2

[M+HCOO]-

471.384371

215.3

[M+CH3COO]-

485.400021

233.9

[M+Na-2H]-

447.360836

209.0

[M]+

426.38562142

214.3

[M]-

426.38671858

214.3

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

Squalen-1-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe