CID 91714177

Pnomydocpwkdgv-uhfffaoysa-n

Structural Information

Molecular Formula
C27H52O4
SMILES
CCCCCCCCCCCCCCOC(=O)CCCCC(=O)OC(CC)CCCC
InChI
InChI=1S/C27H52O4/c1-4-7-9-10-11-12-13-14-15-16-17-20-24-30-26(28)22-18-19-23-27(29)31-25(6-3)21-8-5-2/h25H,4-24H2,1-3H3
InChIKey
PNOMYDOCPWKDGV-UHFFFAOYSA-N
Compound name
6-O-heptan-3-yl 1-O-tetradecyl hexanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.38657 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.393846 224.6
[M+Na]+ 463.375788 230.6
[M-H]- 439.379294 212.0
[M+NH4]+ 458.420393 226.8
[M+K]+ 479.349728 219.6
[M+H-H2O]+ 423.383830 216.1
[M+HCOO]- 485.384771 230.0
[M+CH3COO]- 499.400421 236.5
[M+Na-2H]- 461.361236 217.0
[M]+ 440.38602142 224.5
[M]- 440.38711858 224.5
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

No patent data available for this compound.