CID 56940638

1-heneicosanoyl-2-docosanoyl-3-11z-docosenoyl-sn-glycerol

Structural Information

Molecular Formula
C68H130O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC
InChI
InChI=1S/C68H130O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h31,34,65H,4-30,32-33,35-64H2,1-3H3/b34-31-/t65-/m1/s1
InChIKey
RCPCTURBKXVWAL-OUMBACSXSA-N
Compound name
[(2R)-1-[(Z)-docos-11-enoyl]oxy-3-henicosanoyloxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1042.9867 Da
Monoisotopic Mass

30.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1043.9940 354.0
[M+Na]+ 1065.9759 355.6
[M-H]- 1041.9794 332.3
[M+NH4]+ 1061.0205 361.2
[M+K]+ 1081.9499 369.6
[M+H-H2O]+ 1025.9840 353.3
[M+HCOO]- 1087.9849 345.3
[M+CH3COO]- 1102.0006 343.5
[M+Na-2H]- 1063.9614 327.8
[M]+ 1042.9862 357.6
[M]- 1042.9872 357.6
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.