CID 117332

Hexanedioic acid, trimethyl-, decyl octyl ester

Structural Information

Molecular Formula
C27H52O4
SMILES
CCCCCCCCCCOC(=O)C(C)C(C)CC(C)C(=O)OCCCCCCCC
InChI
InChI=1S/C27H52O4/c1-6-8-10-12-14-15-17-19-21-31-27(29)25(5)23(3)22-24(4)26(28)30-20-18-16-13-11-9-7-2/h23-25H,6-22H2,1-5H3
InChIKey
CHHRPQGRBWDJFZ-UHFFFAOYSA-N
Compound name
1-O-decyl 6-O-octyl 2,3,5-trimethylhexanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

440.38657 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.393846 221.8
[M+Na]+ 463.375788 230.4
[M-H]- 439.379294 213.9
[M+NH4]+ 458.420393 228.8
[M+K]+ 479.349728 229.4
[M+H-H2O]+ 423.383830 217.1
[M+HCOO]- 485.384771 224.2
[M+CH3COO]- 499.400421 238.0
[M+Na-2H]- 461.361236 215.1
[M]+ 440.38602142 223.5
[M]- 440.38711858 223.5
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