CID 393025

Nsc694269

Structural Information

Molecular Formula
C25H22N5O
SMILES
C[N+]1=C2C(=C(C3=C(N2C4=CC=CC=C41)N=CC=C3)NCCC5=CC(=CC=C5)OC)C#N
InChI
InChI=1S/C25H21N5O/c1-29-21-10-3-4-11-22(21)30-24-19(9-6-13-28-24)23(20(16-26)25(29)30)27-14-12-17-7-5-8-18(15-17)31-2/h3-11,13,15H,12,14H2,1-2H3/p+1
InChIKey
UUSGCUSLFPVUFI-UHFFFAOYSA-O
Compound name
5-[2-(3-methoxyphenyl)ethylamino]-7-methylbenzimidazolo[1,2-a][1,8]naphthyridin-7-ium-6-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.18243 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.18971 208.5
[M+Na]+ 431.17165 221.1
[M-H]- 407.17515 211.8
[M+NH4]+ 426.21625 217.3
[M+K]+ 447.14559 204.0
[M+H-H2O]+ 391.17969 192.4
[M+HCOO]- 453.18063 223.5
[M+CH3COO]- 467.19628 215.3
[M+Na-2H]- 429.15710 214.5
[M]+ 408.18188 207.2
[M]- 408.18298 207.2
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.