CID 5272103

Chembl116991

Structural Information

Molecular Formula
C28H22N4O2
SMILES
CC(C)C1=CC=C(C=C1)C2=C3C(=NN=C2N4C(=O)C5=CC=CC=C5C4=O)C6=CC=CC=C6N3C
InChI
InChI=1S/C28H22N4O2/c1-16(2)17-12-14-18(15-13-17)23-25-24(21-10-6-7-11-22(21)31(25)3)29-30-26(23)32-27(33)19-8-4-5-9-20(19)28(32)34/h4-16H,1-3H3
InChIKey
OOQOKDUBBBHTEM-UHFFFAOYSA-N
Compound name
2-[5-methyl-4-(4-propan-2-ylphenyl)pyridazino[4,3-b]indol-3-yl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

446.1743 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.18158 214.0
[M+Na]+ 469.16352 225.5
[M-H]- 445.16702 223.1
[M+NH4]+ 464.20812 224.0
[M+K]+ 485.13746 216.6
[M+H-H2O]+ 429.17156 202.3
[M+HCOO]- 491.17250 229.0
[M+CH3COO]- 505.18815 222.8
[M+Na-2H]- 467.14897 211.2
[M]+ 446.17375 218.3
[M]- 446.17485 218.3
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.