CID 56938787

1-pentadecanoyl-2-(9z-pentadecenoyl)-3-docosanoyl-sn-glycerol

Structural Information

Molecular Formula
C55H104O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCC
InChI
InChI=1S/C55H104O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-34-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-33-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-23-20-17-14-11-8-5-2/h18,21,52H,4-17,19-20,22-51H2,1-3H3/b21-18-/t52-/m1/s1
InChIKey
NDDSDSMWWJINTR-RTSNSJQNSA-N
Compound name
[(2R)-3-pentadecanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

860.78326 Da
Monoisotopic Mass

23.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 861.79054 317.0
[M+Na]+ 883.77248 320.6
[M-H]- 859.77598 300.0
[M+NH4]+ 878.81708 324.1
[M+K]+ 899.74642 329.4
[M+H-H2O]+ 843.78052 317.3
[M+HCOO]- 905.78146 312.7
[M+CH3COO]- 919.79711 312.9
[M+Na-2H]- 881.75793 295.1
[M]+ 860.78271 318.7
[M]- 860.78381 318.7
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.