CID 45051178

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

Structural Information

Molecular Formula
C27H24BrNO5
SMILES
CC(C)OC(=O)C1=C2C3=CC=CC=C3C=CN2C(=C1C(=O)OC(C)C)C(=O)C4=CC=C(C=C4)Br
InChI
InChI=1S/C27H24BrNO5/c1-15(2)33-26(31)21-22(27(32)34-16(3)4)24(25(30)18-9-11-19(28)12-10-18)29-14-13-17-7-5-6-8-20(17)23(21)29/h5-16H,1-4H3
InChIKey
CTVOFSDVBZLUEP-UHFFFAOYSA-N
Compound name
dipropan-2-yl 3-(4-bromobenzoyl)pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.0838 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.09108 219.7
[M+Na]+ 544.07302 228.3
[M-H]- 520.07652 229.2
[M+NH4]+ 539.11762 231.4
[M+K]+ 560.04696 218.3
[M+H-H2O]+ 504.08106 217.2
[M+HCOO]- 566.08200 233.5
[M+CH3COO]- 580.09765 241.3
[M+Na-2H]- 542.05847 216.9
[M]+ 521.08325 244.4
[M]- 521.08435 244.4
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.