CID 45051511

646038-64-4

Structural Information

Molecular Formula
C28H21N3O7
SMILES
CCOC(=O)C1=C2C=CC3=C(N2C(=C1C(=O)OCC)C(=O)C4=CC=C(C=C4)[N+](=O)[O-])C5=C(C=CC=N5)C=C3
InChI
InChI=1S/C28H21N3O7/c1-3-37-27(33)21-20-14-11-17-8-7-16-6-5-15-29-23(16)24(17)30(20)25(22(21)28(34)38-4-2)26(32)18-9-12-19(13-10-18)31(35)36/h5-15H,3-4H2,1-2H3
InChIKey
HCVMHZVEFVSRPJ-UHFFFAOYSA-N
Compound name
diethyl 11-(4-nitrobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.13794 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.14522 217.3
[M+Na]+ 534.12716 233.1
[M+NH4]+ 529.17176 222.0
[M+K]+ 550.10110 230.7
[M-H]- 510.13066 221.6
[M+Na-2H]- 532.11261 222.4
[M]+ 511.13739 220.6
[M]- 511.13849 220.6
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.