CID 9545103

Tg(17:1/18:3/22:4)[iso6]

Structural Information

Molecular Formula
C60H100O6
SMILES
CCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C60H100O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-32-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,24-28,30-32,35,38,57H,4-7,9-10,12-15,18,21-23,29,33-34,36-37,39-56H2,1-3H3/b11-8-,19-16-,20-17-,27-24-,28-25-,31-30-,32-26-,38-35-/t57-/m1/s1
InChIKey
XASLZVHKTXZBCN-VYIZEUFFSA-N
Compound name
[(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

916.752 Da
Monoisotopic Mass

20.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.75928 318.3
[M+Na]+ 939.74122 325.4
[M-H]- 915.74472 305.3
[M+NH4]+ 934.78582 327.6
[M+K]+ 955.71516 332.9
[M+H-H2O]+ 899.74926 318.6
[M+HCOO]- 961.75020 318.2
[M+CH3COO]- 975.76585 318.4
[M+Na-2H]- 937.72667 298.2
[M]+ 916.75145 319.1
[M]- 916.75255 319.1
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.