CID 45051110

Ethyl 3-((1,1'-biphenyl)-4-ylcarbonyl)pyrrolo(2,1-a)phthalazine-1-carboxylate

Structural Information

Molecular Formula
C27H20N2O3
SMILES
CCOC(=O)C1=C2C3=CC=CC=C3C=NN2C(=C1)C(=O)C4=CC=C(C=C4)C5=CC=CC=C5
InChI
InChI=1S/C27H20N2O3/c1-2-32-27(31)23-16-24(29-25(23)22-11-7-6-10-21(22)17-28-29)26(30)20-14-12-19(13-15-20)18-8-4-3-5-9-18/h3-17H,2H2,1H3
InChIKey
ZFWIZWMATHFPDC-UHFFFAOYSA-N
Compound name
ethyl 3-(4-phenylbenzoyl)pyrrolo[2,1-a]phthalazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.1474 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.15468 203.6
[M+Na]+ 443.13662 211.8
[M-H]- 419.14012 212.8
[M+NH4]+ 438.18122 213.6
[M+K]+ 459.11056 204.8
[M+H-H2O]+ 403.14466 191.8
[M+HCOO]- 465.14560 221.9
[M+CH3COO]- 479.16125 212.7
[M+Na-2H]- 441.12207 205.5
[M]+ 420.14685 207.4
[M]- 420.14795 207.4
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.