CID 1277484

Dimethyl 3-(3,4-dimethoxyphenyl)-7-(4-methoxybenzoyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate

Structural Information

Molecular Formula
C27H24N2O8
SMILES
COC1=CC=C(C=C1)C(=O)C2=C(C(=C3N2C=NC(=C3)C4=CC(=C(C=C4)OC)OC)C(=O)OC)C(=O)OC
InChI
InChI=1S/C27H24N2O8/c1-33-17-9-6-15(7-10-17)25(30)24-23(27(32)37-5)22(26(31)36-4)19-13-18(28-14-29(19)24)16-8-11-20(34-2)21(12-16)35-3/h6-14H,1-5H3
InChIKey
PEXBMGPRRWLXDT-UHFFFAOYSA-N
Compound name
dimethyl 3-(3,4-dimethoxyphenyl)-7-(4-methoxybenzoyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.15326 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.16054 217.6
[M+Na]+ 527.14248 225.6
[M-H]- 503.14598 227.1
[M+NH4]+ 522.18708 223.7
[M+K]+ 543.11642 224.0
[M+H-H2O]+ 487.15052 206.4
[M+HCOO]- 549.15146 236.3
[M+CH3COO]- 563.16711 243.6
[M+Na-2H]- 525.12793 215.1
[M]+ 504.15271 229.8
[M]- 504.15381 229.8
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.