10-hydroperoxy-squalene (C30H50O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H50O2/c1-25(2)15-11-18-28(6)21-13-20-27(5)17-9-10-23-30(8,32-31)24-14-22-29(7)19-12-16-26(3)4/h10,15-17,21-23,31H,9,11-14,18-20,24H2,1-8H3/b23-10+,27-17+,28-21+,29-22+

InChIKey

MLALCNVBNRVLPM-GHTIYQSLSA-N

Compound name

(6E,10E,13E,18E)-15-hydroperoxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,13,18,22-hexaene

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]+	443.388346	213.7
[M+Na]+	465.370288	224.1
[M-H]-	441.373794	208.9
[M+NH4]+	460.414893	219.7
[M+K]+	481.344228	224.1
[M+H-H2O]+	425.378330	216.6
[M+HCOO]-	487.379271	217.6
[M+CH3COO]-	501.394921	235.1
[M+Na-2H]-	463.355736	212.3
[M]+	442.38052142	214.6
[M]-	442.38161858	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.388346

213.7

[M+Na]+

465.370288

224.1

[M-H]-

441.373794

208.9

[M+NH4]+

460.414893

219.7

[M+K]+

481.344228

224.1

[M+H-H2O]+

425.378330

216.6

[M+HCOO]-

487.379271

217.6

[M+CH3COO]-

501.394921

235.1

[M+Na-2H]-

463.355736

212.3

[M]+

442.38052142

214.6

[M]-

442.38161858

214.6

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

10-hydroperoxy-squalene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe