CID 131753421

Tg(14:0/14:1(9z)/16:1(9z))

Structural Information

Molecular Formula
C47H86O6
SMILES
CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\CCCC
InChI
InChI=1S/C47H86O6/c1-4-7-10-13-16-19-22-23-26-28-31-34-37-40-46(49)52-43-44(53-47(50)41-38-35-32-29-25-21-18-15-12-9-6-3)42-51-45(48)39-36-33-30-27-24-20-17-14-11-8-5-2/h15,18-19,22,44H,4-14,16-17,20-21,23-43H2,1-3H3/b18-15-,22-19-/t44-/m0/s1
InChIKey
SGPSMGCUZQMTGS-CCRVATGYSA-N
Compound name
[(2S)-3-tetradecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-hexadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

746.64246 Da
Monoisotopic Mass

17.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.64974 294.4
[M+Na]+ 769.63168 294.7
[M+NH4]+ 764.67628 296.8
[M+K]+ 785.60562 296.8
[M-H]- 745.63518 279.7
[M+Na-2H]- 767.61713 291.1
[M]+ 746.64191 291.3
[M]- 746.64301 291.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.