CID 45051158

Diisopropyl 3-(4-bromobenzoyl)pyrrolo(2,1-a)phthalazine-1,2-dicarboxylate

Structural Information

Molecular Formula
C26H23BrN2O5
SMILES
CC(C)OC(=O)C1=C2C3=CC=CC=C3C=NN2C(=C1C(=O)OC(C)C)C(=O)C4=CC=C(C=C4)Br
InChI
InChI=1S/C26H23BrN2O5/c1-14(2)33-25(31)20-21(26(32)34-15(3)4)23(24(30)16-9-11-18(27)12-10-16)29-22(20)19-8-6-5-7-17(19)13-28-29/h5-15H,1-4H3
InChIKey
HGCBCCXEOGMTAC-UHFFFAOYSA-N
Compound name
dipropan-2-yl 3-(4-bromobenzoyl)pyrrolo[2,1-a]phthalazine-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.07904 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.08632 216.9
[M+Na]+ 545.06826 225.8
[M-H]- 521.07176 225.4
[M+NH4]+ 540.11286 227.3
[M+K]+ 561.04220 215.9
[M+H-H2O]+ 505.07630 214.0
[M+HCOO]- 567.07724 229.9
[M+CH3COO]- 581.09289 241.0
[M+Na-2H]- 543.05371 215.0
[M]+ 522.07849 241.8
[M]- 522.07959 241.8
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.