CID 275824

Diethyl 9,10-dihydro-9,10-ethanoanthracene-11,12-dicarboxylate

Structural Information

Molecular Formula
C22H22O4
SMILES
CCOC(=O)C1C(C2C3=CC=CC=C3C1C4=CC=CC=C24)C(=O)OCC
InChI
InChI=1S/C22H22O4/c1-3-25-21(23)19-17-13-9-5-7-11-15(13)18(20(19)22(24)26-4-2)16-12-8-6-10-14(16)17/h5-12,17-20H,3-4H2,1-2H3
InChIKey
KVAFCEQAGCSSBJ-UHFFFAOYSA-N
Compound name
diethyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

350.1518 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.15908 181.5
[M+Na]+ 373.14102 185.1
[M-H]- 349.14452 183.1
[M+NH4]+ 368.18562 198.8
[M+K]+ 389.11496 181.8
[M+H-H2O]+ 333.14906 172.8
[M+HCOO]- 395.15000 192.0
[M+CH3COO]- 409.16565 189.9
[M+Na-2H]- 371.12647 187.0
[M]+ 350.15125 187.2
[M]- 350.15235 187.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.