CID 6438938

102674-12-4

Structural Information

Molecular Formula
C18H26O6
SMILES
C(C[C@@H](/C=C\C=C\C=C\[C@@H](C/C=C\CCC(=O)O)O)O)CC(=O)O
InChI
InChI=1S/C18H26O6/c19-15(11-6-3-7-13-17(21)22)9-4-1-2-5-10-16(20)12-8-14-18(23)24/h1-6,9-10,15-16,19-20H,7-8,11-14H2,(H,21,22)(H,23,24)/b2-1+,6-3-,9-4+,10-5-/t15-,16+/m0/s1
InChIKey
XWRIIHRGMKHPHN-USRRKILKSA-N
Compound name
(4Z,7R,8E,10E,12Z,14S)-7,14-dihydroxyoctadeca-4,8,10,12-tetraenedioic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

9
Patents

338.17294 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.18022 184.6
[M+Na]+ 361.16216 185.9
[M-H]- 337.16566 177.3
[M+NH4]+ 356.20676 181.1
[M+K]+ 377.13610 180.6
[M+H-H2O]+ 321.17020 178.5
[M+HCOO]- 383.17114 186.7
[M+CH3COO]- 397.18679 201.2
[M+Na-2H]- 359.14761 178.7
[M]+ 338.17239 184.2
[M]- 338.17349 184.2
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

patents stripe