CID 21118123

34870-88-7

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

31
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 219.8
[M+Na]+ 485.28735 220.5
[M-H]- 461.29085 219.4
[M+NH4]+ 480.33195 227.4
[M+K]+ 501.26129 216.8
[M+H-H2O]+ 445.29539 210.8
[M+HCOO]- 507.29633 235.6
[M+CH3COO]- 521.31198 235.4
[M+Na-2H]- 483.27280 213.3
[M]+ 462.29758 229.6
[M]- 462.29868 229.6
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