CID 206471

50309-02-9

Structural Information

Molecular Formula
C30H30N7O
SMILES
CCN1C=CC(=NC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)C4=C[N+](=C(N=C4N)N)CC)C5=CC=CC=C51
InChI
InChI=1S/C30H29N7O/c1-3-36-18-17-26(24-7-5-6-8-27(24)36)33-22-15-11-21(12-16-22)29(38)34-23-13-9-20(10-14-23)25-19-37(4-2)30(32)35-28(25)31/h5-19H,3-4H2,1-2H3,(H4,31,32,34,35,38)/p+1
InChIKey
MYCWAORGIRSDBN-UHFFFAOYSA-O
Compound name
N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]-4-[(1-ethylquinolin-4-ylidene)amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.2512 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.25848 229.8
[M+Na]+ 527.24042 235.5
[M-H]- 503.24392 239.9
[M+NH4]+ 522.28502 231.3
[M+K]+ 543.21436 221.0
[M+H-H2O]+ 487.24846 217.3
[M+HCOO]- 549.24940 249.2
[M+CH3COO]- 563.26505 249.9
[M+Na-2H]- 525.22587 235.3
[M]+ 504.25065 227.1
[M]- 504.25175 227.1
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.