CID 5281030

Ac1nqxx5

Structural Information

Molecular Formula
C18H34O4
SMILES
CCCCCCCC/C=C\[C@@H]([C@@H](CCCCCC(=O)O)O)O
InChI
InChI=1S/C18H34O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h10,13,16-17,19-20H,2-9,11-12,14-15H2,1H3,(H,21,22)/b13-10-/t16-,17+/m0/s1
InChIKey
WBZXABQRBWTVNN-JINBKUQRSA-N
Compound name
(Z,7R,8S)-7,8-dihydroxyoctadec-9-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.2457 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.25298 185.2
[M+Na]+ 337.23492 186.0
[M-H]- 313.23842 179.2
[M+NH4]+ 332.27952 197.5
[M+K]+ 353.20886 182.2
[M+H-H2O]+ 297.24296 178.9
[M+HCOO]- 359.24390 198.9
[M+CH3COO]- 373.25955 203.5
[M+Na-2H]- 335.22037 180.6
[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

No patent data available for this compound.