CID 106287

Einecs 268-007-3

Structural Information

Molecular Formula
C27H42O6
SMILES
CCCCCCCCCCOC(=O)C1=C(C=C(C=C1)C(=O)OCCCCCCCC)C(=O)O
InChI
InChI=1S/C27H42O6/c1-3-5-7-9-11-12-14-16-20-33-27(31)23-18-17-22(21-24(23)25(28)29)26(30)32-19-15-13-10-8-6-4-2/h17-18,21H,3-16,19-20H2,1-2H3,(H,28,29)
InChIKey
YCAJENWBJXXARG-UHFFFAOYSA-N
Compound name
2-decoxycarbonyl-5-octoxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

340
Patents

462.29813 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.30541 218.2
[M+Na]+ 485.28735 224.8
[M+NH4]+ 480.33195 224.0
[M+K]+ 501.26129 218.7
[M-H]- 461.29085 215.9
[M+Na-2H]- 483.27280 217.2
[M]+ 462.29758 217.9
[M]- 462.29868 217.9
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