CID 45051244

Dimethyl 3-((1,1'-biphenyl)-4-ylcarbonyl)pyrrolo(2,1-a)phthalazine-1,2-dicarboxylate

Structural Information

Molecular Formula
C28H20N2O5
SMILES
COC(=O)C1=C2C3=CC=CC=C3C=NN2C(=C1C(=O)OC)C(=O)C4=CC=C(C=C4)C5=CC=CC=C5
InChI
InChI=1S/C28H20N2O5/c1-34-27(32)22-23(28(33)35-2)25(30-24(22)21-11-7-6-10-20(21)16-29-30)26(31)19-14-12-18(13-15-19)17-8-4-3-5-9-17/h3-16H,1-2H3
InChIKey
PREKUBROVOXPMX-UHFFFAOYSA-N
Compound name
dimethyl 3-(4-phenylbenzoyl)pyrrolo[2,1-a]phthalazine-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.1372 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.14448 212.4
[M+Na]+ 487.12642 220.2
[M-H]- 463.12992 222.0
[M+NH4]+ 482.17102 220.4
[M+K]+ 503.10036 215.1
[M+H-H2O]+ 447.13446 200.7
[M+HCOO]- 509.13540 229.7
[M+CH3COO]- 523.15105 220.9
[M+Na-2H]- 485.11187 212.5
[M]+ 464.13665 218.3
[M]- 464.13775 218.3
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.