(r)-12-hydroxysqualene (C30H50O)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/C[C@H](/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)/C)/C)C

InChI

InChI=1S/C30H50O/c1-24(2)13-9-15-26(5)17-11-19-28(7)21-22-30(31)23-29(8)20-12-18-27(6)16-10-14-25(3)4/h13-14,17-18,21,23,30-31H,9-12,15-16,19-20,22H2,1-8H3/b26-17+,27-18+,28-21+,29-23+/t30-/m1/s1

InChIKey

IBTBZLYRNUPSAW-HWKIJRFISA-N

Compound name

(6E,10E,12R,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-12-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	221.3
[M+Na]+	449.375388	219.3
[M-H]-	425.378894	208.6
[M+NH4]+	444.419993	220.6
[M+K]+	465.349328	212.2
[M+H-H2O]+	409.383430	214.7
[M+HCOO]-	471.384371	211.9
[M+CH3COO]-	485.400021	234.7
[M+Na-2H]-	447.360836	207.1
[M]+	426.38562142	213.3
[M]-	426.38671858	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.393446

221.3

[M+Na]+

449.375388

219.3

[M-H]-

425.378894

208.6

[M+NH4]+

444.419993

220.6

[M+K]+

465.349328

212.2

[M+H-H2O]+

409.383430

214.7

[M+HCOO]-

471.384371

211.9

[M+CH3COO]-

485.400021

234.7

[M+Na-2H]-

447.360836

207.1

[M]+

426.38562142

213.3

[M]-

426.38671858

213.3

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

(r)-12-hydroxysqualene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe