CID 45051514

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

Structural Information

Molecular Formula
C27H23Cl2NO5
SMILES
CC(C)OC(=O)C1=C2C3=CC=CC=C3C=CN2C(=C1C(=O)OC(C)C)C(=O)C4=C(C=C(C=C4)Cl)Cl
InChI
InChI=1S/C27H23Cl2NO5/c1-14(2)34-26(32)21-22(27(33)35-15(3)4)24(25(31)19-10-9-17(28)13-20(19)29)30-12-11-16-7-5-6-8-18(16)23(21)30/h5-15H,1-4H3
InChIKey
MVUOKFZWHWTOCA-UHFFFAOYSA-N
Compound name
dipropan-2-yl 3-(2,4-dichlorobenzoyl)pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.09534 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.10262 216.0
[M+Na]+ 534.08456 225.1
[M-H]- 510.08806 223.5
[M+NH4]+ 529.12916 226.4
[M+K]+ 550.05850 219.8
[M+H-H2O]+ 494.09260 208.8
[M+HCOO]- 556.09354 223.2
[M+CH3COO]- 570.10919 243.3
[M+Na-2H]- 532.07001 211.4
[M]+ 511.09479 228.0
[M]- 511.09589 228.0
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.