CID 16205126

42415-80-5

Structural Information

Molecular Formula
C24H42O6
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)O
InChI
InChI=1S/C24H42O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)29-21(3)24(28)30-20(2)23(26)27/h11-12,20-21H,4-10,13-19H2,1-3H3,(H,26,27)/b12-11-
InChIKey
AEBDQINWULSXIX-QXMHVHEDSA-N
Compound name
2-[2-[(Z)-octadec-9-enoyl]oxypropanoyloxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

8
Patents

426.29813 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.30541 211.0
[M+Na]+ 449.28735 219.2
[M-H]- 425.29085 206.5
[M+NH4]+ 444.33195 217.9
[M+K]+ 465.26129 216.0
[M+H-H2O]+ 409.29539 205.6
[M+HCOO]- 471.29633 214.5
[M+CH3COO]- 485.31198 228.6
[M+Na-2H]- 447.27280 201.8
[M]+ 426.29758 211.2
[M]- 426.29868 211.2
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