CID 73456791

Un1866

Structural Information

Molecular Formula
C38H38N6O2
SMILES
CC[N+]1=CC=C(C=C1)NC2=CC=C(C=C2)NC(=O)/C=C/C3=CC=C(C=C3)/C=C/C(=O)NC4=CC=C(C=C4)NC5=CC=[N+](C=C5)CC
InChI
InChI=1S/C38H36N6O2/c1-3-43-25-21-35(22-26-43)39-31-11-15-33(16-12-31)41-37(45)19-9-29-5-7-30(8-6-29)10-20-38(46)42-34-17-13-32(14-18-34)40-36-23-27-44(4-2)28-24-36/h5-28H,3-4H2,1-2H3,(H2,41,42,45,46)/p+2/b19-9+,20-10+
InChIKey
VVZFPHQAKLSFJM-LQGKIZFRSA-P
Compound name
(E)-3-[4-[(E)-3-[4-[(1-ethylpyridin-1-ium-4-yl)amino]anilino]-3-oxoprop-1-enyl]phenyl]-N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

610.3056 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.31288 257.5
[M+Na]+ 633.29482 256.1
[M-H]- 609.29832 268.2
[M+NH4]+ 628.33942 252.9
[M+K]+ 649.26876 235.9
[M+H-H2O]+ 593.30286 245.8
[M+HCOO]- 655.30380 275.0
[M+CH3COO]- 669.31945 256.8
[M+Na-2H]- 631.28027 262.2
[M]+ 610.30505 252.3
[M]- 610.30615 252.3
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.