CID 56940489

1-9z-nonadecenoyl-2-eicosanoyl-3-heneicosanoyl-sn-glycerol

Structural Information

Molecular Formula
C63H120O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C63H120O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h30,34,60H,4-29,31-33,35-59H2,1-3H3/b34-30-/t60-/m1/s1
InChIKey
PPPHRNWMSILJKI-RDSMGJRDSA-N
Compound name
[(2S)-2-icosanoyloxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

972.9085 Da
Monoisotopic Mass

27.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 973.91578 340.2
[M+Na]+ 995.89772 342.6
[M-H]- 971.90122 320.4
[M+NH4]+ 990.94232 347.4
[M+K]+ 1011.8717 354.6
[M+H-H2O]+ 955.90576 339.9
[M+HCOO]- 1017.9067 333.2
[M+CH3COO]- 1031.9224 332.1
[M+Na-2H]- 993.88317 315.6
[M]+ 972.90795 343.0
[M]- 972.90905 343.0
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.