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]+ 325.143446 182.1
[M+Na]+ 347.125388 180.7
[M-H]- 323.128894 163.6
[M+NH4]+ 342.169993 192.8
[M+K]+ 363.099328 183.3
[M+H-H2O]+ 307.133430 185.3
[M+HCOO]- 369.134371 183.6
[M+CH3COO]- 383.150021 184.0
[M+Na-2H]- 345.110836 188.2
[M]+ 324.13562142 183.1
[M]- 324.13671858 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.