CID 87091217

(9z,12r)-12,18-dihydroxyoctadecenoate

Structural Information

Molecular Formula
C18H34O4
SMILES
C(CCC/C=C\C[C@@H](CCCCCCO)O)CCCC(=O)O
InChI
InChI=1S/C18H34O4/c19-16-12-8-7-10-14-17(20)13-9-5-3-1-2-4-6-11-15-18(21)22/h5,9,17,19-20H,1-4,6-8,10-16H2,(H,21,22)/b9-5-/t17-/m0/s1
InChIKey
CZPHPIIPERYZSA-OOYWPUHTSA-N
Compound name
(Z,12R)-12,18-dihydroxyoctadec-9-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

314.2457 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.25298 184.6
[M+Na]+ 337.23492 185.6
[M-H]- 313.23842 178.4
[M+NH4]+ 332.27952 196.9
[M+K]+ 353.20886 181.2
[M+H-H2O]+ 297.24296 178.1
[M+HCOO]- 359.24390 199.2
[M+CH3COO]- 373.25955 202.6
[M+Na-2H]- 335.22037 181.3
[M]+ 314.24515 187.6
[M]- 314.24625 187.6
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

patents stripe