CID 56940531

1-9z-nonadecenoyl-2-(5z,8z,11z,14z-eicosatetraenoyl)-3-heneicosanoyl-sn-glycerol

Structural Information

Molecular Formula
C63H112O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C63H112O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h17,20,26,29-30,34,36,39,45,48,60H,4-16,18-19,21-25,27-28,31-33,35,37-38,40-44,46-47,49-59H2,1-3H3/b20-17-,29-26-,34-30-,39-36-,48-45-/t60-/m1/s1
InChIKey
FUFGCRQHAGZHPF-GFUZBBJESA-N
Compound name
[(2S)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

964.8459 Da
Monoisotopic Mass

24.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 965.85318 331.9
[M+Na]+ 987.83512 336.7
[M-H]- 963.83862 315.3
[M+NH4]+ 982.87972 340.2
[M+K]+ 1003.8091 346.8
[M+H-H2O]+ 947.84316 331.8
[M+HCOO]- 1009.8441 328.2
[M+CH3COO]- 1023.8598 328.5
[M+Na-2H]- 985.82057 309.3
[M]+ 964.84535 333.8
[M]- 964.84645 333.8
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.