CID 45051254

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

Structural Information

Molecular Formula
C27H24N2O7
SMILES
CC(C)OC(=O)C1=C2C3=CC=CC=C3C=CN2C(=C1C(=O)OC(C)C)C(=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C27H24N2O7/c1-15(2)35-26(31)21-22(27(32)36-16(3)4)24(25(30)18-9-11-19(12-10-18)29(33)34)28-14-13-17-7-5-6-8-20(17)23(21)28/h5-16H,1-4H3
InChIKey
PHLINBDMWPXOQM-UHFFFAOYSA-N
Compound name
dipropan-2-yl 3-(4-nitrobenzoyl)pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.15836 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.16564 215.3
[M+Na]+ 511.14758 219.0
[M-H]- 487.15108 222.6
[M+NH4]+ 506.19218 222.9
[M+K]+ 527.12152 212.8
[M+H-H2O]+ 471.15562 210.3
[M+HCOO]- 533.15656 232.0
[M+CH3COO]- 547.17221 235.9
[M+Na-2H]- 509.13303 214.8
[M]+ 488.15781 220.5
[M]- 488.15891 220.5
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.