CID 465120

Diisopropyl 3-methyl-2-oxido-3a,4,6,10c-tetrahydro-1h-pyrrolo[3,4-c]carbazol-2-ium-5,5-dicarboxylate

Structural Information

Molecular Formula
C23H28N2O5
SMILES
CC1=[N+](CC2C1CC(C3=C2C4=CC=CC=C4N3)(C(=O)OC(C)C)C(=O)OC(C)C)[O-]
InChI
InChI=1S/C23H28N2O5/c1-12(2)29-21(26)23(22(27)30-13(3)4)10-16-14(5)25(28)11-17(16)19-15-8-6-7-9-18(15)24-20(19)23/h6-9,12-13,16-17,24H,10-11H2,1-5H3
InChIKey
LJRRFZBOUGLZFS-UHFFFAOYSA-N
Compound name
dipropan-2-yl 3-methyl-2-oxido-3a,4,6,10c-tetrahydro-1H-pyrrolo[3,4-c]carbazol-2-ium-5,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

412.19983 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.20711 201.8
[M+Na]+ 435.18905 207.5
[M-H]- 411.19255 203.3
[M+NH4]+ 430.23365 216.3
[M+K]+ 451.16299 198.9
[M+H-H2O]+ 395.19709 200.1
[M+HCOO]- 457.19803 212.6
[M+CH3COO]- 471.21368 215.0
[M+Na-2H]- 433.17450 200.8
[M]+ 412.19928 203.1
[M]- 412.20038 203.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.