CID 9544741

Tg(16:1/17:2/22:5)[iso6]

Structural Information

Molecular Formula
C58H96O6
SMILES
CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC/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/C58H96O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-34-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-33-26-23-20-17-14-11-8-5-2/h7,10,14,16-17,19,21,23-27,29-30,34,36,55H,4-6,8-9,11-13,15,18,20,22,28,31-33,35,37-54H2,1-3H3/b10-7-,17-14-,19-16-,24-21-,26-23-,27-25-,30-29-,36-34-/t55-/m1/s1
InChIKey
JDAVLQKQSZOUPS-OMFKZUTHSA-N
Compound name
[(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(Z)-hexadec-9-enoyl]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

888.7207 Da
Monoisotopic Mass

19.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.72798 312.6
[M+Na]+ 911.70992 320.0
[M-H]- 887.71342 300.3
[M+NH4]+ 906.75452 321.9
[M+K]+ 927.68386 326.7
[M+H-H2O]+ 871.71796 313.0
[M+HCOO]- 933.71890 313.2
[M+CH3COO]- 947.73455 313.4
[M+Na-2H]- 909.69537 293.2
[M]+ 888.72015 313.2
[M]- 888.72125 313.2
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.