Squalene hydroperoxy-monocyclic peroxide (C30H50O4)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CC/C=C(\C)/C/C=C/C1(CCC(OO1)C(C)(C)OO)C)/C)/C)C

InChI

InChI=1S/C30H50O4/c1-24(2)14-11-17-27(5)19-12-18-25(3)15-9-10-16-26(4)20-13-22-30(8)23-21-28(32-34-30)29(6,7)33-31/h13-16,19,22,28,31H,9-12,17-18,20-21,23H2,1-8H3/b22-13+,25-15+,26-16+,27-19+

InChIKey

VLGOAEMNJVXLAT-NHSSLAPNSA-N

Compound name

6-(2-hydroperoxypropan-2-yl)-3-methyl-3-[(1E,4E,8E,12E)-4,9,13,17-tetramethyloctadeca-1,4,8,12,16-pentaenyl]dioxane

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]+	475.378176	226.8
[M+Na]+	497.360118	225.1
[M-H]-	473.363624	226.6
[M+NH4]+	492.404723	233.4
[M+K]+	513.334058	222.0
[M+H-H2O]+	457.368160	220.7
[M+HCOO]-	519.369101	233.1
[M+CH3COO]-	533.384751	238.2
[M+Na-2H]-	495.345566	220.2
[M]+	474.37035142	229.2
[M]-	474.37144858	229.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.378176

226.8

[M+Na]+

497.360118

225.1

[M-H]-

473.363624

226.6

[M+NH4]+

492.404723

233.4

[M+K]+

513.334058

222.0

[M+H-H2O]+

457.368160

220.7

[M+HCOO]-

519.369101

233.1

[M+CH3COO]-

533.384751

238.2

[M+Na-2H]-

495.345566

220.2

[M]+

474.37035142

229.2

[M]-

474.37144858

229.2

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

Squalene hydroperoxy-monocyclic peroxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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