CID 3052470

68772-24-7

Structural Information

Molecular Formula
C32H36N9O
SMILES
CCCN1C=CC(=NC2=CC(=C(C=C2)C(=O)NC3=CC=C(C=C3)C4=C[N+](=C(N=C4N)N)CCC)N)C5=C1C=CC(=C5)N
InChI
InChI=1S/C32H35N9O/c1-3-14-40-16-13-28(25-17-21(33)7-12-29(25)40)37-23-10-11-24(27(34)18-23)31(42)38-22-8-5-20(6-9-22)26-19-41(15-4-2)32(36)39-30(26)35/h5-13,16-19H,3-4,14-15,33H2,1-2H3,(H6,34,35,36,38,39,42)/p+1
InChIKey
XFGLAFYXBHOYPV-UHFFFAOYSA-O
Compound name
2-amino-4-[(6-amino-1-propylquinolin-4-ylidene)amino]-N-[4-(2,4-diamino-1-propylpyrimidin-1-ium-5-yl)phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.30426 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.31154 242.3
[M+Na]+ 585.29348 247.2
[M-H]- 561.29698 252.0
[M+NH4]+ 580.33808 241.2
[M+K]+ 601.26742 233.2
[M+H-H2O]+ 545.30152 230.1
[M+HCOO]- 607.30246 261.8
[M+CH3COO]- 621.31811 267.6
[M+Na-2H]- 583.27893 245.9
[M]+ 562.30371 238.6
[M]- 562.30481 238.6
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.