CID 25108952

Schembl13209883

Structural Information

Molecular Formula
C30H23N5O4S
SMILES
C1=CC=C(C=C1)S(=O)(=O)NC(=O)C2=C(C3=C(N2CC4=CC(=NC=C4)N)C=CC5=CC=CC=C53)C6=CC=CNC6=O
InChI
InChI=1S/C30H23N5O4S/c31-25-17-19(14-16-32-25)18-35-24-13-12-20-7-4-5-10-22(20)26(24)27(23-11-6-15-33-29(23)36)28(35)30(37)34-40(38,39)21-8-2-1-3-9-21/h1-17H,18H2,(H2,31,32)(H,33,36)(H,34,37)
InChIKey
MRNHTVISJRUDAW-UHFFFAOYSA-N
Compound name
3-[(2-aminopyridin-4-yl)methyl]-N-(benzenesulfonyl)-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

549.1471 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.15438 228.0
[M+Na]+ 572.13632 236.2
[M-H]- 548.13982 237.8
[M+NH4]+ 567.18092 230.5
[M+K]+ 588.11026 227.7
[M+H-H2O]+ 532.14436 217.0
[M+HCOO]- 594.14530 240.4
[M+CH3COO]- 608.16095 234.1
[M+Na-2H]- 570.12177 232.3
[M]+ 549.14655 230.5
[M]- 549.14765 230.5
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.