CID 56940646

1-docosanoyl-2-11z-docosenoyl-3-(10z,13z,16z-docosatrienoyl)-sn-glycerol

Structural Information

Molecular Formula
C69H126O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC
InChI
InChI=1S/C69H126O6/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/h16,19,25,28,33-34,36-37,66H,4-15,17-18,20-24,26-27,29-32,35,38-65H2,1-3H3/b19-16-,28-25-,36-33-,37-34-/t66-/m0/s1
InChIKey
NRRSGOSIVVLHKM-VIJLVTFRSA-N
Compound name
[(2R)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-[(Z)-docos-11-enoyl]oxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1050.9554 Da
Monoisotopic Mass

28.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1051.9627 350.1
[M+Na]+ 1073.9446 353.4
[M-H]- 1049.9481 330.6
[M+NH4]+ 1068.9892 358.2
[M+K]+ 1089.9186 366.4
[M+H-H2O]+ 1033.9527 349.5
[M+HCOO]- 1095.9536 343.6
[M+CH3COO]- 1109.9693 343.3
[M+Na-2H]- 1071.9301 325.2
[M]+ 1050.9549 353.3
[M]- 1050.9559 353.3
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.