CID 9544368

Tg(17:0/17:2/20:5)[iso6]

Structural Information

Molecular Formula
C57H96O6
SMILES
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C57H96O6/c1-4-7-10-13-16-19-22-25-28-29-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-32-27-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,24-25,27-28,30,33,38,41,54H,4-6,8-9,11-14,17,20-23,26,29,31-32,34-37,39-40,42-53H2,1-3H3/b10-7-,18-15-,19-16-,27-24-,28-25-,33-30-,41-38-/t54-/m1/s1
InChIKey
NMPYURHUCBMBJE-VEFOUREBSA-N
Compound name
[(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-heptadecanoyloxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

876.7207 Da
Monoisotopic Mass

19.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.72798 311.4
[M+Na]+ 899.70992 318.3
[M-H]- 875.71342 298.6
[M+NH4]+ 894.75452 320.3
[M+K]+ 915.68386 325.0
[M+H-H2O]+ 859.71796 311.8
[M+HCOO]- 921.71890 311.5
[M+CH3COO]- 935.73455 311.9
[M+Na-2H]- 897.69537 291.8
[M]+ 876.72015 312.0
[M]- 876.72125 312.0
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.