CID 45051176

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

Structural Information

Molecular Formula
C27H24ClNO5
SMILES
CC(C)OC(=O)C1=C2C3=CC=CC=C3C=CN2C(=C1C(=O)OC(C)C)C(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C27H24ClNO5/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
HDLFYUFWTTUBLI-UHFFFAOYSA-N
Compound name
dipropan-2-yl 3-(4-chlorobenzoyl)pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.1343 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.14158 212.7
[M+Na]+ 500.12352 220.5
[M-H]- 476.12702 220.4
[M+NH4]+ 495.16812 223.5
[M+K]+ 516.09746 215.9
[M+H-H2O]+ 460.13156 204.5
[M+HCOO]- 522.13250 224.7
[M+CH3COO]- 536.14815 238.6
[M+Na-2H]- 498.10897 209.1
[M]+ 477.13375 222.6
[M]- 477.13485 222.6
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.