CID 25109020

Schembl13209864

Structural Information

Molecular Formula
C24H18N4O3
SMILES
C1=CC=C2C(=C1)C=CC3=C2C(=C(N3CC4=CC(=NC=C4)N)C(=O)O)C5=CC=CNC5=O
InChI
InChI=1S/C24H18N4O3/c25-19-12-14(9-11-26-19)13-28-18-8-7-15-4-1-2-5-16(15)20(18)21(22(28)24(30)31)17-6-3-10-27-23(17)29/h1-12H,13H2,(H2,25,26)(H,27,29)(H,30,31)
InChIKey
AKMVMDNSKNVFIC-UHFFFAOYSA-N
Compound name
3-[(2-aminopyridin-4-yl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

410.13788 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.14516 198.0
[M+Na]+ 433.12710 207.9
[M-H]- 409.13060 204.3
[M+NH4]+ 428.17170 206.0
[M+K]+ 449.10104 199.2
[M+H-H2O]+ 393.13514 187.2
[M+HCOO]- 455.13608 214.6
[M+CH3COO]- 469.15173 206.5
[M+Na-2H]- 431.11255 200.8
[M]+ 410.13733 198.4
[M]- 410.13843 198.4
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

patents stripe