CID 5282286

Lmgl03050001

Structural Information

Molecular Formula
C57H88O8
SMILES
CCCCC/C=C\C=C\C(=O)OCC=C=CCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C57H88O8/c1-4-7-10-13-16-18-20-22-24-26-28-30-33-37-42-47-55(59)63-51-53(65-57(61)49-44-38-34-31-29-27-25-23-21-19-17-14-11-8-5-2)52-64-56(60)48-43-39-35-40-45-50-62-54(58)46-41-36-32-15-12-9-6-3/h7-8,10-11,16-19,22-25,32,35-36,41,45-46,53H,4-6,9,12-15,20-21,26-31,33-34,37-39,42-44,47-52H2,1-3H3/b10-7-,11-8-,18-16-,19-17-,24-22-,25-23-,36-32-,46-41+/t40?,53-/m1/s1
InChIKey
MURVBZHSZNEGRB-PCWWDKSPSA-N
Compound name
[(2R)-3-[8-[(2E,4Z)-deca-2,4-dienoyl]oxyocta-5,6-dienoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

900.64795 Da
Monoisotopic Mass

16.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 901.65523 312.3
[M+Na]+ 923.63717 321.1
[M-H]- 899.64067 305.7
[M+NH4]+ 918.68177 325.7
[M+K]+ 939.61111 326.2
[M+H-H2O]+ 883.64521 313.8
[M+HCOO]- 945.64615 313.2
[M+CH3COO]- 959.66180 311.0
[M+Na-2H]- 921.62262 294.3
[M]+ 900.64740 313.6
[M]- 900.64850 313.6
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.