CID 56936955

1,2-didocosanoyl-3-11z-docosenoyl-sn-glycerol

Structural Information

Molecular Formula
C69H132O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C69H132O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h31,34,66H,4-30,32-33,35-65H2,1-3H3/b34-31-/t66-/m0/s1
InChIKey
NEMJWEKEHFSMGR-OHAMURJNSA-N
Compound name
[(2R)-2-docosanoyloxy-3-[(Z)-docos-11-enoyl]oxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1057.0024 Da
Monoisotopic Mass

30.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1058.0097 356.6
[M+Na]+ 1079.9916 358.1
[M-H]- 1055.9951 334.7
[M+NH4]+ 1075.0362 363.9
[M+K]+ 1095.9656 372.5
[M+H-H2O]+ 1039.9997 355.9
[M+HCOO]- 1102.0006 347.6
[M+CH3COO]- 1116.0163 345.7
[M+Na-2H]- 1077.9771 330.1
[M]+ 1057.0019 360.4
[M]- 1057.0029 360.4
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.