CID 56937209

1-dodecanoyl-2-(9z,12z-heptadecadienoyl)-3-octadecanoyl-sn-glycerol

Structural Information

Molecular Formula
C50H92O6
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C50H92O6/c1-4-7-10-13-16-19-21-23-25-27-28-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-18-15-12-9-6-3)56-50(53)44-41-38-35-32-29-26-24-22-20-17-14-11-8-5-2/h14,17,22,24,47H,4-13,15-16,18-21,23,25-46H2,1-3H3/b17-14-,24-22-/t47-/m1/s1
InChIKey
IPTGGVUPMSPMRD-MDVFHUKKSA-N
Compound name
[(2R)-3-dodecanoyloxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

788.6894 Da
Monoisotopic Mass

19.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.69668 299.6
[M+Na]+ 811.67862 304.6
[M-H]- 787.68212 285.2
[M+NH4]+ 806.72322 307.0
[M+K]+ 827.65256 310.9
[M+H-H2O]+ 771.68666 300.4
[M+HCOO]- 833.68760 298.0
[M+CH3COO]- 847.70325 299.3
[M+Na-2H]- 809.66407 280.0
[M]+ 788.68885 300.6
[M]- 788.68995 300.6
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.