CID 4414088

Tricyclo(8.2.2.2(4,7))hexadeca-hexaene-5,15-dicarboxylic acid dimethyl ester

Structural Information

Molecular Formula
C20H20O4
SMILES
COC(=O)C1=CC2=C(C=C1CCC3=CC=C(CC2)C=C3)C(=O)OC
InChI
InChI=1S/C20H20O4/c1-23-19(21)17-11-16-10-8-14-5-3-13(4-6-14)7-9-15(17)12-18(16)20(22)24-2/h3-6,11-12H,7-10H2,1-2H3
InChIKey
QHRRWOGJTZFTRE-UHFFFAOYSA-N
Compound name
dimethyl tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaene-5,15-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.13617 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.14345 182.1
[M+Na]+ 347.12539 180.7
[M-H]- 323.12889 163.6
[M+NH4]+ 342.16999 192.8
[M+K]+ 363.09933 183.3
[M+H-H2O]+ 307.13343 185.3
[M+HCOO]- 369.13437 183.6
[M+CH3COO]- 383.15002 184.0
[M+Na-2H]- 345.11084 188.2
[M]+ 324.13562 183.1
[M]- 324.13672 183.1
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.