CID 52929828

11-hydroperoxy-squalene

Structural Information

Molecular Formula
C30H50O2
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.38107 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.