CID 9544121

Tg(16:1/17:0/20:1)[iso6]

Structural Information

Molecular Formula
C56H104O6
SMILES
CCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C56H104O6/c1-4-7-10-13-16-19-22-25-27-28-29-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h21,24-25,27,53H,4-20,22-23,26,28-52H2,1-3H3/b24-21-,27-25-/t53-/m1/s1
InChIKey
UHHFARBCUXXTCS-QZNZPEQKSA-N
Compound name
[(2S)-2-heptadecanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-icos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

872.78326 Da
Monoisotopic Mass

22.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.79054 317.8
[M+Na]+ 895.77248 321.9
[M-H]- 871.77598 301.3
[M+NH4]+ 890.81708 325.2
[M+K]+ 911.74642 330.6
[M+H-H2O]+ 855.78052 318.1
[M+HCOO]- 917.78146 314.0
[M+CH3COO]- 931.79711 314.4
[M+Na-2H]- 893.75793 296.1
[M]+ 872.78271 319.4
[M]- 872.78381 319.4
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.