CID 5282886

Methyl 9-hydroperoxy-10,12,13,15-bisepidioxy-16e-octadecenoate

Structural Information

Molecular Formula
C19H32O8
SMILES
C/C=C/C1CC(OO1)C2CC(OO2)C(CCCCCCCC(=O)OC)OO
InChI
InChI=1S/C19H32O8/c1-3-9-14-12-16(25-24-14)18-13-17(26-27-18)15(23-21)10-7-5-4-6-8-11-19(20)22-2/h3,9,14-18,21H,4-8,10-13H2,1-2H3/b9-3+
InChIKey
WBDZRMWZSZDXFJ-YCRREMRBSA-N
Compound name
methyl 9-hydroperoxy-9-[5-[5-[(E)-prop-1-enyl]dioxolan-3-yl]dioxolan-3-yl]nonanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.20972 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.21700 197.3
[M+Na]+ 411.19894 198.2
[M-H]- 387.20244 203.0
[M+NH4]+ 406.24354 205.6
[M+K]+ 427.17288 200.9
[M+H-H2O]+ 371.20698 192.3
[M+HCOO]- 433.20792 210.0
[M+CH3COO]- 447.22357 215.4
[M+Na-2H]- 409.18439 194.1
[M]+ 388.20917 203.9
[M]- 388.21027 203.9
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.