CID 52921872

9k,12,13-dihode

Structural Information

Molecular Formula
C18H30O5
SMILES
CC/C=C\CC(C(/C=C/C(=O)CCCCCCCC(=O)O)O)O
InChI
InChI=1S/C18H30O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h3,7,13-14,16-17,20-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+
InChIKey
PLHUEKVESBJIRC-MKZMYESJSA-N
Compound name
(10E,15Z)-12,13-dihydroxy-9-oxooctadeca-10,15-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.20932 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.21660 184.8
[M+Na]+ 349.19854 185.9
[M-H]- 325.20204 178.9
[M+NH4]+ 344.24314 196.3
[M+K]+ 365.17248 182.0
[M+H-H2O]+ 309.20658 178.6
[M+HCOO]- 371.20752 198.1
[M+CH3COO]- 385.22317 204.2
[M+Na-2H]- 347.18399 179.1
[M]+ 326.20877 186.5
[M]- 326.20987 186.5
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.