CID 206469

50309-01-8

Structural Information

Molecular Formula
C28H26N7O
SMILES
CN1C=CC(=NC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)C4=C[N+](=C(N=C4N)N)C)C5=CC=CC=C51
InChI
InChI=1S/C28H25N7O/c1-34-16-15-24(22-5-3-4-6-25(22)34)31-20-13-9-19(10-14-20)27(36)32-21-11-7-18(8-12-21)23-17-35(2)28(30)33-26(23)29/h3-17H,1-2H3,(H4,29,30,32,33,36)/p+1
InChIKey
QXGWNYFVBWXNPJ-UHFFFAOYSA-O
Compound name
N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]-4-[(1-methylquinolin-4-ylidene)amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.21988 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.22716 221.7
[M+Na]+ 499.20910 228.3
[M-H]- 475.21260 232.2
[M+NH4]+ 494.25370 224.4
[M+K]+ 515.18304 214.2
[M+H-H2O]+ 459.21714 209.7
[M+HCOO]- 521.21808 241.8
[M+CH3COO]- 535.23373 244.3
[M+Na-2H]- 497.19455 228.1
[M]+ 476.21933 218.4
[M]- 476.22043 218.4
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

No patent data available for this compound.