CID 9973796

(9s,10s,11e,13s,15z)-9,10,13-trihydroxyoctadeca-11,15-dienoic acid

Structural Information

Molecular Formula
C18H32O5
SMILES
CC/C=C\C[C@@H](/C=C/[C@@H]([C@H](CCCCCCCC(=O)O)O)O)O
InChI
InChI=1S/C18H32O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+/t15-,16-,17-/m0/s1
InChIKey
ADHVWICOFLYDST-SZTSADAQSA-N
Compound name
(9S,10S,11E,13S,15Z)-9,10,13-trihydroxyoctadeca-11,15-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.22498 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.23226 186.9
[M+Na]+ 351.21420 187.2
[M-H]- 327.21770 179.5
[M+NH4]+ 346.25880 197.7
[M+K]+ 367.18814 183.2
[M+H-H2O]+ 311.22224 180.7
[M+HCOO]- 373.22318 198.4
[M+CH3COO]- 387.23883 202.7
[M+Na-2H]- 349.19965 180.6
[M]+ 328.22443 187.3
[M]- 328.22553 187.3
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.