CID 171121247

Tg(18:2(12y,14y)/18:1(9z)/18:2(12y,14y))

Structural Information

Molecular Formula
C57H92O6
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC#CC#CCCC)OC(=O)CCCCCCCCCCC#CC#CCCC
InChI
InChI=1S/C57H92O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25,28,54H,4-10,13,16,19,22-24,26-27,29-53H2,1-3H3/b28-25-/t54-/m1/s1
InChIKey
HFXKYCKMBKWFSP-JRTFMWKKSA-N
Compound name
[(2S)-2,3-di(octadeca-12,14-diynoyloxy)propyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

872.6894 Da
Monoisotopic Mass

20.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.69668 353.6
[M+Na]+ 895.67862 354.3
[M-H]- 871.68212 350.9
[M+NH4]+ 890.72322 354.9
[M+K]+ 911.65256 355.8
[M+H-H2O]+ 855.68666 353.6
[M+HCOO]- 917.68760 353.3
[M+CH3COO]- 931.70325 263.4
[M+Na-2H]- 893.66407 350.2
[M]+ 872.68885 353.8
[M]- 872.68995 353.8
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.