PubChemLite - 3-hydroperoxy-squalene (C30H50O2)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

XMLAZCBUWYLLMV-RLROCYJYSA-N

Compound name

(6E,10E,14E,18E)-3-hydroperoxy-2,6,10,15,19,23-hexamethyltetracosa-1,6,10,14,18,22-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]+	443.38835	215.4
[M+Na]+	465.37029	226.9
[M-H]-	441.37379	210.9
[M+NH4]+	460.41489	223.1
[M+K]+	481.34423	226.8
[M+H-H2O]+	425.37833	217.7
[M+HCOO]-	487.37927	213.6
[M+CH3COO]-	501.39492	237.1
[M+Na-2H]-	463.35574	210.4
[M]+	442.38052	215.0
[M]-	442.38162	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.38835

215.4

[M+Na]+

465.37029

226.9

[M-H]-

441.37379

210.9

[M+NH4]+

460.41489

223.1

[M+K]+

481.34423

226.8

[M+H-H2O]+

425.37833

217.7

[M+HCOO]-

487.37927

213.6

[M+CH3COO]-

501.39492

237.1

[M+Na-2H]-

463.35574

210.4

[M]+

442.38052

215.0

[M]-

442.38162

215.0

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

3-hydroperoxy-squalene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe