CID 56940183

1-(6z,9z,12z-octadecatrienoyl)-2-nonadecanoyl-3-(7z,10z,13z,16z,19z-docosapentaenoyl)-sn-glycerol

Structural Information

Molecular Formula
C62H104O6
SMILES
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C62H104O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-35-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-34-29-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,25,27-28,31-33,37,39-40,42,59H,4-6,8-9,11-15,17,20,22-24,26,29-30,34-36,38,41,43-58H2,1-3H3/b10-7-,19-16-,21-18-,28-25-,32-31-,33-27-,40-37-,42-39-/t59-/m1/s1
InChIKey
CTWSQAYBPXMEDQ-WFVMOOTISA-N
Compound name
[(2S)-2-nonadecanoyloxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

944.78326 Da
Monoisotopic Mass

21.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 945.79054 323.9
[M+Na]+ 967.77248 330.7
[M-H]- 943.77598 310.1
[M+NH4]+ 962.81708 333.2
[M+K]+ 983.74642 338.9
[M+H-H2O]+ 927.78052 324.0
[M+HCOO]- 989.78146 323.1
[M+CH3COO]- 1003.7971 323.3
[M+Na-2H]- 965.75793 303.1
[M]+ 944.78271 325.0
[M]- 944.78381 325.0
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.