CID 56937696

1-tridecanoyl-2-octadecanoyl-3-(9z-octadecenoyl)-sn-glycerol

Structural Information

Molecular Formula
C52H98O6
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C52H98O6/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-29-27-25-23-20-17-14-11-8-5-2/h24,26,49H,4-23,25,27-48H2,1-3H3/b26-24-/t49-/m1/s1
InChIKey
QJWQMVKTAVFSDI-XXPSLULPSA-N
Compound name
[(2R)-1-[(Z)-octadec-9-enoyl]oxy-3-tridecanoyloxypropan-2-yl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

818.7363 Da
Monoisotopic Mass

21.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.74358 307.9
[M+Na]+ 841.72552 312.0
[M-H]- 817.72902 292.0
[M+NH4]+ 836.77012 315.0
[M+K]+ 857.69946 319.5
[M+H-H2O]+ 801.73356 308.5
[M+HCOO]- 863.73450 304.7
[M+CH3COO]- 877.75015 305.5
[M+Na-2H]- 839.71097 287.1
[M]+ 818.73575 309.3
[M]- 818.73685 309.3
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.