CID 6366720

13-hmo-18c acid

Structural Information

Molecular Formula
C19H34O5
SMILES
CCCCCC(/C=C/C(=O)C(CCCCCCCC(=O)O)OC)O
InChI
InChI=1S/C19H34O5/c1-3-4-8-11-16(20)14-15-17(21)18(24-2)12-9-6-5-7-10-13-19(22)23/h14-16,18,20H,3-13H2,1-2H3,(H,22,23)/b15-14+
InChIKey
VFSWPXFUIZSPGW-CCEZHUSRSA-N
Compound name
(E)-13-hydroxy-9-methoxy-10-oxooctadec-11-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1
Patents

342.24063 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.24791 190.3
[M+Na]+ 365.22985 191.0
[M-H]- 341.23335 185.5
[M+NH4]+ 360.27445 193.0
[M+K]+ 381.20379 188.4
[M+H-H2O]+ 325.23789 183.6
[M+HCOO]- 387.23883 196.1
[M+CH3COO]- 401.25448 210.9
[M+Na-2H]- 363.21530 184.6
[M]+ 342.24008 195.1
[M]- 342.24118 195.1
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