CID 3052477

68772-40-7

Structural Information

Molecular Formula
C29H29N7O
SMILES
C[N+]1=CC=C(C=C1)NC2=CC=C(C=C2)C(=O)NC3=CC(=C(C=C3)NC4=C5C=C(C=CC5=[N+](C=C4)C)N)N
InChI
InChI=1S/C29H27N7O/c1-35-14-11-22(12-15-35)32-21-6-3-19(4-7-21)29(37)33-23-8-9-27(25(31)18-23)34-26-13-16-36(2)28-10-5-20(30)17-24(26)28/h3-18H,30-31H2,1-2H3,(H,33,37)/p+2
InChIKey
YHDPSDFWPACUND-UHFFFAOYSA-P
Compound name
N-[3-amino-4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

491.24335 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.25063 219.7
[M+Na]+ 514.23257 238.0
[M+NH4]+ 509.27717 227.8
[M+K]+ 530.20651 230.1
[M-H]- 490.23607 233.9
[M+Na-2H]- 512.21802 232.2
[M]+ 491.24280 227.0
[M]- 491.24390 227.0
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.