CID 5475148

Nsc 125031

Structural Information

Molecular Formula
C34H32N6O2
SMILES
C[N+]1=CC=C(C=C1)NC2=CC=C(C=C2)NC(=O)/C=C/C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)NC5=CC=[N+](C=C5)C
InChI
InChI=1S/C34H30N6O2/c1-39-21-17-31(18-22-39)35-27-8-12-29(13-9-27)37-33(41)16-5-25-3-6-26(7-4-25)34(42)38-30-14-10-28(11-15-30)36-32-19-23-40(2)24-20-32/h3-24H,1-2H3,(H2,37,38,41,42)/p+2/b16-5+
InChIKey
BYMAGSVFNDZHAL-FZSIALSZSA-P
Compound name
4-[(E)-3-[4-[(1-methylpyridin-1-ium-4-yl)amino]anilino]-3-oxoprop-1-enyl]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

556.25867 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.26595 241.6
[M+Na]+ 579.24789 241.7
[M-H]- 555.25139 253.2
[M+NH4]+ 574.29249 239.3
[M+K]+ 595.22183 222.7
[M+H-H2O]+ 539.25593 230.8
[M+HCOO]- 601.25687 260.4
[M+CH3COO]- 615.27252 247.3
[M+Na-2H]- 577.23334 248.3
[M]+ 556.25812 236.1
[M]- 556.25922 236.1
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.