CID 117849

Tetradecanoic acid, 1,4-butanediyl ester

Structural Information

Molecular Formula
C32H62O4
SMILES
CCCCCCCCCCCCCC(=O)OCCCCOC(=O)CCCCCCCCCCCCC
InChI
InChI=1S/C32H62O4/c1-3-5-7-9-11-13-15-17-19-21-23-27-31(33)35-29-25-26-30-36-32(34)28-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3
InChIKey
HAVZZMORNRVMDE-UHFFFAOYSA-N
Compound name
4-tetradecanoyloxybutyl tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

510.4648 Da
Monoisotopic Mass

13.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.472076 241.5
[M+Na]+ 533.454018 247.8
[M-H]- 509.457524 227.0
[M+NH4]+ 528.498623 243.5
[M+K]+ 549.427958 247.2
[M+H-H2O]+ 493.462060 242.6
[M+HCOO]- 555.463001 248.9
[M+CH3COO]- 569.478651 250.0
[M+Na-2H]- 531.439466 227.4
[M]+ 510.46425142 242.5
[M]- 510.46534858 242.5
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