CID 171042985

(+/-)13,14-dihdotre

Structural Information

Molecular Formula
C22H38O4
SMILES
CCCCC/C=C\CC(C(C/C=C\C/C=C\CCCCCC(=O)O)O)O
InChI
InChI=1S/C22H38O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h6-7,11-12,14-15,20-21,23-24H,2-5,8-10,13,16-19H2,1H3,(H,25,26)/b7-6-,14-11-,15-12-
InChIKey
INSGBWYBEGXSDL-AIVBDBLXSA-N
Compound name
(7Z,10Z,16Z)-13,14-dihydroxydocosa-7,10,16-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.277 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.28428 200.0
[M+Na]+ 389.26622 199.8
[M-H]- 365.26972 193.3
[M+NH4]+ 384.31082 195.2
[M+K]+ 405.24016 193.8
[M+H-H2O]+ 349.27426 193.2
[M+HCOO]- 411.27520 203.0
[M+CH3COO]- 425.29085 212.4
[M+Na-2H]- 387.25167 193.4
[M]+ 366.27645 202.3
[M]- 366.27755 202.3
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.