CID 171121150

Squalene hydroperoxy-monocyclic peroxide

Structural Information

Molecular Formula
C30H50O4
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.3709 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.37818 226.8
[M+Na]+ 497.36012 225.1
[M-H]- 473.36362 226.6
[M+NH4]+ 492.40472 233.4
[M+K]+ 513.33406 222.0
[M+H-H2O]+ 457.36816 220.7
[M+HCOO]- 519.36910 233.1
[M+CH3COO]- 533.38475 238.2
[M+Na-2H]- 495.34557 220.2
[M]+ 474.37035 229.2
[M]- 474.37145 229.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.