CID 25109019

Schembl13209863

Structural Information

Molecular Formula
C25H18FN3O2
SMILES
C1=CC=C2C(=C1)C=CC3=C2C(=C(N3CC4=CC(=NC=C4)N)C(=O)O)C5=CC=CC=C5F
InChI
InChI=1S/C25H18FN3O2/c26-19-8-4-3-7-18(19)23-22-17-6-2-1-5-16(17)9-10-20(22)29(24(23)25(30)31)14-15-11-12-28-21(27)13-15/h1-13H,14H2,(H2,27,28)(H,30,31)
InChIKey
CAXLCEWBDRGIGQ-UHFFFAOYSA-N
Compound name
3-[(2-aminopyridin-4-yl)methyl]-1-(2-fluorophenyl)benzo[e]indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

411.1383 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.14558 199.3
[M+Na]+ 434.12752 209.4
[M-H]- 410.13102 206.5
[M+NH4]+ 429.17212 209.4
[M+K]+ 450.10146 200.7
[M+H-H2O]+ 394.13556 187.7
[M+HCOO]- 456.13650 217.1
[M+CH3COO]- 470.15215 208.3
[M+Na-2H]- 432.11297 201.0
[M]+ 411.13775 199.6
[M]- 411.13885 199.6
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