CID 69349

Dodecanoic acid, 1,4-butanediyl ester

Structural Information

Molecular Formula
C28H54O4
SMILES
CCCCCCCCCCCC(=O)OCCCCOC(=O)CCCCCCCCCCC
InChI
InChI=1S/C28H54O4/c1-3-5-7-9-11-13-15-17-19-23-27(29)31-25-21-22-26-32-28(30)24-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3
InChIKey
QILMKHPBHSTXSI-UHFFFAOYSA-N
Compound name
4-dodecanoyloxybutyl dodecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

94
Patents

454.40222 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.40950 227.1
[M+Na]+ 477.39144 234.1
[M-H]- 453.39494 214.2
[M+NH4]+ 472.43604 229.2
[M+K]+ 493.36538 231.9
[M+H-H2O]+ 437.39948 219.3
[M+HCOO]- 499.40042 236.0
[M+CH3COO]- 513.41607 238.6
[M+Na-2H]- 475.37689 221.2
[M]+ 454.40167 228.4
[M]- 454.40277 228.4
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

patents stripe