CID 9545539

Tg(17:1/21:0/22:3)[iso6]

Structural Information

Molecular Formula
C63H114O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCCC
InChI
InChI=1S/C63H114O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-33-31-29-26-23-20-17-14-11-8-5-2/h16,19,24-25,27-28,32,34,60H,4-15,17-18,20-23,26,29-31,33,35-59H2,1-3H3/b19-16-,27-24-,28-25-,34-32-/t60-/m1/s1
InChIKey
ZSEMSJUHZNERHV-DXSBAWIASA-N
Compound name
[(2S)-2-henicosanoyloxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

966.8615 Da
Monoisotopic Mass

25.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 967.86878 333.9
[M+Na]+ 989.85072 338.0
[M-H]- 965.85422 316.4
[M+NH4]+ 984.89532 341.9
[M+K]+ 1005.8247 348.6
[M+H-H2O]+ 949.85876 333.7
[M+HCOO]- 1011.8597 329.3
[M+CH3COO]- 1025.8754 329.4
[M+Na-2H]- 987.83617 310.8
[M]+ 966.86095 336.0
[M]- 966.86205 336.0
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.