CID 45051503

Diisopropyl 3-(3-nitrobenzoyl)pyrrolo[2,1-a]phthalazine-1,2-dicarboxylate

Structural Information

Molecular Formula
C26H23N3O7
SMILES
CC(C)OC(=O)C1=C2C3=CC=CC=C3C=NN2C(=C1C(=O)OC(C)C)C(=O)C4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C26H23N3O7/c1-14(2)35-25(31)20-21(26(32)36-15(3)4)23(24(30)16-9-7-10-18(12-16)29(33)34)28-22(20)19-11-6-5-8-17(19)13-27-28/h5-15H,1-4H3
InChIKey
FTBLUZMKVJOLPF-UHFFFAOYSA-N
Compound name
dipropan-2-yl 3-(3-nitrobenzoyl)pyrrolo[2,1-a]phthalazine-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.1536 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.16088 213.6
[M+Na]+ 512.14282 217.6
[M-H]- 488.14632 219.9
[M+NH4]+ 507.18742 219.8
[M+K]+ 528.11676 211.4
[M+H-H2O]+ 472.15086 208.0
[M+HCOO]- 534.15180 229.4
[M+CH3COO]- 548.16745 235.7
[M+Na-2H]- 510.12827 214.1
[M]+ 489.15305 218.8
[M]- 489.15415 218.8
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.