CID 56939467

1-(9z-pentadecenoyl)-2-heneicosanoyl-3-(4z,7z,10z,13z,16z,19z-docosahexaenoyl)-sn-glycerol

Structural Information

Molecular Formula
C61H104O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C61H104O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-35-32-30-28-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,25,27,31,33,36,39,45,48,58H,4-6,8-9,11-15,17,20,22-24,26,28-30,32,34-35,37-38,40-44,46-47,49-57H2,1-3H3/b10-7-,19-16-,21-18-,27-25-,33-31-,39-36-,48-45-/t58-/m1/s1
InChIKey
KJKBOUJLOIUNGD-BKVFHVMVSA-N
Compound name
[(2R)-2-henicosanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

932.78326 Da
Monoisotopic Mass

22.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 933.79054 322.8
[M+Na]+ 955.77248 329.1
[M-H]- 931.77598 308.5
[M+NH4]+ 950.81708 331.7
[M+K]+ 971.74642 337.4
[M+H-H2O]+ 915.78052 322.9
[M+HCOO]- 977.78146 321.5
[M+CH3COO]- 991.79711 321.8
[M+Na-2H]- 953.75793 301.8
[M]+ 932.78271 323.9
[M]- 932.78381 323.9
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.