CID 5282892

Methyl 10,12,13,16-bisepidioxy-9-hydroperoxy-14-octadecenoate

Structural Information

Molecular Formula
C19H32O8
SMILES
CCC1C=CC(OO1)C2CC(OO2)C(CCCCCCCC(=O)OC)OO
InChI
InChI=1S/C19H32O8/c1-3-14-11-12-16(25-24-14)18-13-17(26-27-18)15(23-21)9-7-5-4-6-8-10-19(20)22-2/h11-12,14-18,21H,3-10,13H2,1-2H3
InChIKey
LWTWZXHNYOALAJ-UHFFFAOYSA-N
Compound name
methyl 9-[5-(6-ethyl-3,6-dihydro-1,2-dioxin-3-yl)dioxolan-3-yl]-9-hydroperoxynonanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.20972 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.21700 196.9
[M+Na]+ 411.19894 197.8
[M-H]- 387.20244 202.7
[M+NH4]+ 406.24354 203.4
[M+K]+ 427.17288 201.2
[M+H-H2O]+ 371.20698 190.0
[M+HCOO]- 433.20792 208.9
[M+CH3COO]- 447.22357 216.7
[M+Na-2H]- 409.18439 195.7
[M]+ 388.20917 203.6
[M]- 388.21027 203.6
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.