CID 3040968

Quinolinium, 4-((3-amino-4-(((3-amino-4-((1-methylpyridinium-4-yl)amino)phenyl)amino)carbonyl)phenyl)amino)-1-methyl-, diiodide

Structural Information

Molecular Formula
C29H29N7O
SMILES
C[N+]1=CC=C(C=C1)NC2=C(C=C(C=C2)NC(=O)C3=C(C=C(C=C3)NC4=CC=[N+](C5=CC=CC=C45)C)N)N
InChI
InChI=1S/C29H27N7O/c1-35-14-11-19(12-15-35)32-27-10-8-21(18-25(27)31)34-29(37)22-9-7-20(17-24(22)30)33-26-13-16-36(2)28-6-4-3-5-23(26)28/h3-18H,31H2,1-2H3,(H3,30,34,37)/p+2
InChIKey
BYUXMFHEOBGXJP-UHFFFAOYSA-P
Compound name
2-amino-N-[3-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-methylquinolin-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

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.25063 221.0
[M+Na]+ 514.23257 224.7
[M-H]- 490.23607 231.1
[M+NH4]+ 509.27717 223.0
[M+K]+ 530.20651 206.1
[M+H-H2O]+ 474.24061 212.3
[M+HCOO]- 536.24155 240.7
[M+CH3COO]- 550.25720 241.7
[M+Na-2H]- 512.21802 229.7
[M]+ 491.24280 215.4
[M]- 491.24390 215.4
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.