CID 206494

50309-29-0

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

491.24335 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.25063 218.8
[M+Na]+ 514.23257 221.7
[M-H]- 490.23607 229.0
[M+NH4]+ 509.27717 220.8
[M+K]+ 530.20651 203.2
[M+H-H2O]+ 474.24061 209.9
[M+HCOO]- 536.24155 239.1
[M+CH3COO]- 550.25720 240.3
[M+Na-2H]- 512.21802 229.3
[M]+ 491.24280 213.5
[M]- 491.24390 213.5
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.