CID 57508672

Dtxsid601021831

Structural Information

Molecular Formula
C49H96O4
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)OCCCCCCCCCCCCC
InChI
InChI=1S/C49H96O4/c1-4-7-10-13-15-17-19-20-21-22-23-25-31-35-40-45-49(51)53-47(42-37-12-9-6-3)43-38-33-29-26-27-30-34-39-44-48(50)52-46-41-36-32-28-24-18-16-14-11-8-5-2/h47H,4-46H2,1-3H3
InChIKey
YGCIEKVVUVEBJK-UHFFFAOYSA-N
Compound name
tridecyl 12-octadecanoyloxyoctadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

748.73083 Da
Monoisotopic Mass

21.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.73811 298.2
[M+Na]+ 771.72005 302.0
[M-H]- 747.72355 278.8
[M+NH4]+ 766.76465 301.4
[M+K]+ 787.69399 308.9
[M+H-H2O]+ 731.72809 297.9
[M+HCOO]- 793.72903 296.7
[M+CH3COO]- 807.74468 296.7
[M+Na-2H]- 769.70550 277.5
[M]+ 748.73028 298.8
[M]- 748.73138 298.8
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.