CID 56938746

1-(9z-tetradecenoyl)-2-docosanoyl-3-11z-docosenoyl-sn-glycerol

Structural Information

Molecular Formula
C61H114O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCC
InChI
InChI=1S/C61H114O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h15,18,28,30,58H,4-14,16-17,19-27,29,31-57H2,1-3H3/b18-15-,30-28-/t58-/m1/s1
InChIKey
BGOCYUQEQVUROH-DKHRIZJSSA-N
Compound name
[(2S)-1-[(Z)-docos-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

942.8615 Da
Monoisotopic Mass

25.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 943.86878 332.4
[M+Na]+ 965.85072 335.6
[M-H]- 941.85422 314.0
[M+NH4]+ 960.89532 339.8
[M+K]+ 981.82466 346.4
[M+H-H2O]+ 925.85876 332.2
[M+HCOO]- 987.85970 326.8
[M+CH3COO]- 1001.8754 326.5
[M+Na-2H]- 963.83617 308.9
[M]+ 942.86095 334.6
[M]- 942.86205 334.6
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.