CID 206467

50309-00-7

Structural Information

Molecular Formula
C28H26N7O
SMILES
CN1C=NC(=NC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)NC4=CC=[N+](C=C4)C)C5=C1C=CC(=C5)N
InChI
InChI=1S/C28H25N7O/c1-34-15-13-24(14-16-34)31-21-8-10-23(11-9-21)33-28(36)19-3-6-22(7-4-19)32-27-25-17-20(29)5-12-26(25)35(2)18-30-27/h3-18H,29H2,1-2H3,(H,33,36)/p+1
InChIKey
VAKUPGAELZEOEO-UHFFFAOYSA-O
Compound name
4-[(6-amino-1-methylquinazolin-4-ylidene)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.21988 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.22716 219.1
[M+Na]+ 499.20910 224.8
[M-H]- 475.21260 229.7
[M+NH4]+ 494.25370 221.7
[M+K]+ 515.18304 210.9
[M+H-H2O]+ 459.21714 206.8
[M+HCOO]- 521.21808 239.9
[M+CH3COO]- 535.23373 243.5
[M+Na-2H]- 497.19455 227.4
[M]+ 476.21933 216.3
[M]- 476.22043 216.3
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.