PubChemLite - 2-hydroperoxy-squalene (C30H50O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H50O2/c1-25(2)15-11-18-28(5)21-12-19-26(3)16-9-10-17-27(4)20-13-22-29(6)23-14-24-30(7,8)32-31/h14-17,21-22,24,31H,9-13,18-20,23H2,1-8H3/b24-14+,26-16+,27-17+,28-21+,29-22+

InChIKey

KUAXEKROXMPHEM-UNXIFHAYSA-N

Compound name

(6E,10E,14E,18E,21E)-23-hydroperoxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,21-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]+	443.38835	213.7
[M+Na]+	465.37029	224.1
[M-H]-	441.37379	208.9
[M+NH4]+	460.41489	219.7
[M+K]+	481.34423	224.1
[M+H-H2O]+	425.37833	216.6
[M+HCOO]-	487.37927	217.6
[M+CH3COO]-	501.39492	235.1
[M+Na-2H]-	463.35574	212.3
[M]+	442.38052	214.6
[M]-	442.38162	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.38835

213.7

[M+Na]+

465.37029

224.1

[M-H]-

441.37379

208.9

[M+NH4]+

460.41489

219.7

[M+K]+

481.34423

224.1

[M+H-H2O]+

425.37833

216.6

[M+HCOO]-

487.37927

217.6

[M+CH3COO]-

501.39492

235.1

[M+Na-2H]-

463.35574

212.3

[M]+

442.38052

214.6

[M]-

442.38162

214.6

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

2-hydroperoxy-squalene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe