CID 131762711

Tracylglycerol(24:1/24:0/22:2)

Structural Information

Molecular Formula
C73H136O6
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C73H136O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-39-42-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-44-41-38-33-30-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h18,21,25,27-28,30,70H,4-17,19-20,22-24,26,29,31-69H2,1-3H3/b21-18-,28-25-,30-27-/t70-/m1/s1
InChIKey
BGAFKPAOQOBXHD-IIQFNESESA-N
Compound name
[(2S)-1-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-tetracos-15-enoyl]oxypropan-2-yl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1109.0337 Da
Monoisotopic Mass

31.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1110.0410 362.6
[M+Na]+ 1132.0229 364.7
[M-H]- 1108.0264 340.9
[M+NH4]+ 1127.0675 370.5
[M+K]+ 1147.9969 379.7
[M+H-H2O]+ 1092.0310 361.7
[M+HCOO]- 1154.0319 354.0
[M+CH3COO]- 1168.0476 352.9
[M+Na-2H]- 1130.0084 336.0
[M]+ 1109.0332 366.8
[M]- 1109.0342 366.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.