11-hydroperoxy-squalene (C30H50O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H50O2/c1-24(2)14-9-16-26(5)18-11-19-28(7)21-13-23-30(32-31)29(8)22-12-20-27(6)17-10-15-25(3)4/h14-15,18,20-21,30-31H,8-13,16-17,19,22-23H2,1-7H3/b26-18+,27-20+,28-21+

InChIKey

LAGZPEHMEUMDAM-JSFDVHLOSA-N

Compound name

(6E,10E,18E)-14-hydroperoxy-2,6,10,19,23-pentamethyl-15-methylidenetetracosa-2,6,10,18,22-pentaene

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	215.4
[M+Na]+	465.370288	226.9
[M-H]-	441.373794	210.9
[M+NH4]+	460.414893	223.1
[M+K]+	481.344228	226.8
[M+H-H2O]+	425.378330	217.7
[M+HCOO]-	487.379271	213.6
[M+CH3COO]-	501.394921	237.1
[M+Na-2H]-	463.355736	210.4
[M]+	442.38052142	215.0
[M]-	442.38161858	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.388346

215.4

[M+Na]+

465.370288

226.9

[M-H]-

441.373794

210.9

[M+NH4]+

460.414893

223.1

[M+K]+

481.344228

226.8

[M+H-H2O]+

425.378330

217.7

[M+HCOO]-

487.379271

213.6

[M+CH3COO]-

501.394921

237.1

[M+Na-2H]-

463.355736

210.4

[M]+

442.38052142

215.0

[M]-

442.38161858

215.0

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

11-hydroperoxy-squalene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe