CID 21119788

Dbhlgetwebinbx-uhfffaoysa-n

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.29813 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.305406 219.8
[M+Na]+ 485.287348 220.5
[M-H]- 461.290854 219.4
[M+NH4]+ 480.331953 227.4
[M+K]+ 501.261288 216.8
[M+H-H2O]+ 445.295390 210.8
[M+HCOO]- 507.296331 235.6
[M+CH3COO]- 521.311981 235.4
[M+Na-2H]- 483.272796 213.3
[M]+ 462.29758142 229.6
[M]- 462.29867858 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

No patent data available for this compound.