CID 126456515

9-pohsa

Structural Information

Molecular Formula
C34H64O4
SMILES
CCCCCCCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C34H64O4/c1-3-5-7-9-11-12-13-14-15-16-18-23-27-31-34(37)38-32(28-24-20-17-10-8-6-4-2)29-25-21-19-22-26-30-33(35)36/h12-13,32H,3-11,14-31H2,1-2H3,(H,35,36)/b13-12-
InChIKey
VCXRHEIVUHPWLL-SEYXRHQNSA-N
Compound name
9-[(Z)-hexadec-9-enoyl]oxyoctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

536.48047 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.48775 244.3
[M+Na]+ 559.46969 250.2
[M-H]- 535.47319 230.9
[M+NH4]+ 554.51429 245.8
[M+K]+ 575.44363 250.7
[M+H-H2O]+ 519.47773 244.5
[M+HCOO]- 581.47867 247.6
[M+CH3COO]- 595.49432 253.2
[M+Na-2H]- 557.45514 229.6
[M]+ 536.47992 243.7
[M]- 536.48102 243.7
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

No patent data available for this compound.