CID 5460412

7,8-dihode

Structural Information

Molecular Formula
C18H32O4
SMILES
CCCCC/C=C\C/C=C\[C@@H]([C@H](CCCCCC(=O)O)O)O
InChI
InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h6-7,10,13,16-17,19-20H,2-5,8-9,11-12,14-15H2,1H3,(H,21,22)/b7-6-,13-10-/t16-,17-/m0/s1
InChIKey
NMONGVDUESEHOK-MPOZZNMKSA-N
Compound name
(7S,8S,9Z,12Z)-7,8-dihydroxyoctadeca-9,12-dienoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

15
Patents

312.23007 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.23735 183.9
[M+Na]+ 335.21929 185.0
[M-H]- 311.22279 177.9
[M+NH4]+ 330.26389 196.2
[M+K]+ 351.19323 180.6
[M+H-H2O]+ 295.22733 177.7
[M+HCOO]- 357.22827 197.7
[M+CH3COO]- 371.24392 202.0
[M+Na-2H]- 333.20474 179.3
[M]+ 312.22952 185.4
[M]- 312.23062 185.4
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