CID 6445022

19060-39-0

Structural Information

Molecular Formula
C34H30N4O2
SMILES
C[N+]1=CC=CC(=C1)C2=CC=C(C=C2)NC(=O)/C=C/C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C5=C[N+](=CC=C5)C
InChI
InChI=1S/C34H28N4O2/c1-37-21-3-5-29(23-37)26-12-16-31(17-13-26)35-33(39)20-9-25-7-10-28(11-8-25)34(40)36-32-18-14-27(15-19-32)30-6-4-22-38(2)24-30/h3-24H,1-2H3/p+2/b20-9+
InChIKey
LQRIMJNCWGUGFL-AWQFTUOYSA-P
Compound name
4-[(E)-3-[4-(1-methylpyridin-1-ium-3-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(1-methylpyridin-1-ium-3-yl)phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

526.2369 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.24418 242.9
[M+Na]+ 549.22612 244.8
[M-H]- 525.22962 254.5
[M+NH4]+ 544.27072 242.3
[M+K]+ 565.20006 225.1
[M+H-H2O]+ 509.23416 232.0
[M+HCOO]- 571.23510 259.5
[M+CH3COO]- 585.25075 237.6
[M+Na-2H]- 547.21157 246.8
[M]+ 526.23635 238.2
[M]- 526.23745 238.2
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.