CID 5282861

9-hydroperoxy-12,13-epoxy-10-octadecenoic acid

Structural Information

Molecular Formula
C18H32O5
SMILES
CCCCCC1C(O1)/C=C/C(CCCCCCCC(=O)O)OO
InChI
InChI=1S/C18H32O5/c1-2-3-7-11-16-17(22-16)14-13-15(23-21)10-8-5-4-6-9-12-18(19)20/h13-17,21H,2-12H2,1H3,(H,19,20)/b14-13+
InChIKey
SZMWZFAMDRNPCL-BUHFOSPRSA-N
Compound name
(E)-9-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-10-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.22498 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.23226 180.5
[M+Na]+ 351.21420 184.9
[M-H]- 327.21770 181.5
[M+NH4]+ 346.25880 187.5
[M+K]+ 367.18814 181.2
[M+H-H2O]+ 311.22224 173.2
[M+HCOO]- 373.22318 196.4
[M+CH3COO]- 387.23883 209.1
[M+Na-2H]- 349.19965 179.4
[M]+ 328.22443 189.3
[M]- 328.22553 189.3
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.