CID 6440101

102280-62-6

Structural Information

Molecular Formula
C29H29N6O
SMILES
C[N+]1=C2C=CC(=CC2=C(C=C1)NC3=CC=C(C=C3)NC(=O)C4=CC=C(C=C4)/C=C/C5=NCCCN5)N
InChI
InChI=1S/C29H28N6O/c1-35-18-15-26(25-19-22(30)8-13-27(25)35)33-23-9-11-24(12-10-23)34-29(36)21-6-3-20(4-7-21)5-14-28-31-16-2-17-32-28/h3-15,18-19H,2,16-17,30H2,1H3,(H2,31,32,34,36)/p+1/b14-5+
InChIKey
MSKFBNHELANPSP-LHHJGKSTSA-O
Compound name
N-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(E)-2-(1,4,5,6-tetrahydropyrimidin-2-yl)ethenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.2403 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.24758 218.1
[M+Na]+ 500.22952 220.6
[M-H]- 476.23302 224.8
[M+NH4]+ 495.27412 219.2
[M+K]+ 516.20346 205.2
[M+H-H2O]+ 460.23756 206.4
[M+HCOO]- 522.23850 232.1
[M+CH3COO]- 536.25415 236.6
[M+Na-2H]- 498.21497 223.4
[M]+ 477.23975 209.7
[M]- 477.24085 209.7
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.