CID 56939906

1-(9z,12z-heptadecadienoyl)-2-9z-nonadecenoyl-3-(10z,13z,16z-docosatrienoyl)-sn-glycerol

Structural Information

Molecular Formula
C61H106O6
SMILES
CCCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C61H106O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-33-29-26-23-20-17-14-11-8-5-2/h15-16,18-19,24-25,27-29,31-33,58H,4-14,17,20-23,26,30,34-57H2,1-3H3/b18-15-,19-16-,27-24-,28-25-,32-31-,33-29-/t58-/m1/s1
InChIKey
LKLQFYDBHJHYKY-JXRLFQRWSA-N
Compound name
[(2S)-3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

934.79895 Da
Monoisotopic Mass

22.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 935.80623 324.5
[M+Na]+ 957.78817 330.2
[M-H]- 933.79167 309.4
[M+NH4]+ 952.83277 333.1
[M+K]+ 973.76211 339.0
[M+H-H2O]+ 917.79621 324.6
[M+HCOO]- 979.79715 322.4
[M+CH3COO]- 993.81280 322.8
[M+Na-2H]- 955.77362 303.0
[M]+ 934.79840 325.9
[M]- 934.79950 325.9
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.