CID 15841979

(9z)-7,12-dihydroxy-13,16-epoxy-9-octadecenoic acid

Structural Information

Molecular Formula
C18H32O5
SMILES
CCC1CCC(O1)C(C/C=C\CC(CCCCCC(=O)O)O)O
InChI
InChI=1S/C18H32O5/c1-2-15-12-13-17(23-15)16(20)10-7-6-9-14(19)8-4-3-5-11-18(21)22/h6-7,14-17,19-20H,2-5,8-13H2,1H3,(H,21,22)/b7-6-
InChIKey
XJBRLNHWKVUEAW-SREVYHEPSA-N
Compound name
(Z)-12-(5-ethyloxolan-2-yl)-7,12-dihydroxydodec-9-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.22498 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.23226 186.6
[M+Na]+ 351.21420 187.1
[M-H]- 327.21770 184.5
[M+NH4]+ 346.25880 198.4
[M+K]+ 367.18814 184.7
[M+H-H2O]+ 311.22224 180.3
[M+HCOO]- 373.22318 198.8
[M+CH3COO]- 387.23883 203.3
[M+Na-2H]- 349.19965 181.1
[M]+ 328.22443 186.6
[M]- 328.22553 186.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.