CID 24844653

102584-01-0

Structural Information

Molecular Formula
C36H37N7O2
SMILES
CC[N+]1=CC=C(C=C1)NC2=CC=C(C=C2)NC(=O)/C=C/C3=CC=C(C=C3)C(=O)NC4=C(C=C(C=C4)NC5=CC=[N+](C=C5)CC)N
InChI
InChI=1S/C36H35N7O2/c1-3-42-21-17-30(18-22-42)38-28-10-12-29(13-11-28)40-35(44)16-7-26-5-8-27(9-6-26)36(45)41-34-15-14-32(25-33(34)37)39-31-19-23-43(4-2)24-20-31/h5-25H,3-4H2,1-2H3,(H4,37,40,41,44,45)/p+2
InChIKey
ZQCVDBJKSYTTMW-UHFFFAOYSA-P
Compound name
N-[2-amino-4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]-4-[(E)-3-[4-[(1-ethylpyridin-1-ium-4-yl)amino]anilino]-3-oxoprop-1-enyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

599.3009 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.30818 250.1
[M+Na]+ 622.29012 249.3
[M-H]- 598.29362 261.2
[M+NH4]+ 617.33472 245.9
[M+K]+ 638.26406 230.3
[M+H-H2O]+ 582.29816 239.1
[M+HCOO]- 644.29910 268.6
[M+CH3COO]- 658.31475 258.4
[M+Na-2H]- 620.27557 255.6
[M]+ 599.30035 244.4
[M]- 599.30145 244.4
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.