CID 45051252

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

Structural Information

Molecular Formula
C27H24FNO5
SMILES
CC(C)OC(=O)C1=C2C3=CC=CC=C3C=CN2C(=C1C(=O)OC(C)C)C(=O)C4=CC=C(C=C4)F
InChI
InChI=1S/C27H24FNO5/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
ZAOQQQBZUMLZBZ-UHFFFAOYSA-N
Compound name
dipropan-2-yl 3-(4-fluorobenzoyl)pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.16385 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.17113 211.0
[M+Na]+ 484.15307 217.9
[M-H]- 460.15657 217.3
[M+NH4]+ 479.19767 221.2
[M+K]+ 500.12701 214.1
[M+H-H2O]+ 444.16111 201.0
[M+HCOO]- 506.16205 226.1
[M+CH3COO]- 520.17770 237.9
[M+Na-2H]- 482.13852 206.9
[M]+ 461.16330 217.1
[M]- 461.16440 217.1
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.