CID 71300731

102584-20-3

Structural Information

Molecular Formula
C40H42N6O2
SMILES
CCC[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)CCC
InChI
InChI=1S/C40H40N6O2/c1-3-25-45-27-21-37(22-28-45)41-33-11-15-35(16-12-33)43-39(47)19-9-31-5-7-32(8-6-31)10-20-40(48)44-36-17-13-34(14-18-36)42-38-23-29-46(26-4-2)30-24-38/h5-24,27-30H,3-4,25-26H2,1-2H3,(H2,43,44,47,48)/p+2/b19-9+,20-10+
InChIKey
WSDSWNWOXKIQDI-LQGKIZFRSA-P
Compound name
(E)-3-[4-[(E)-3-oxo-3-[4-[(1-propylpyridin-1-ium-4-yl)amino]anilino]prop-1-enyl]phenyl]-N-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.3369 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.34418 265.2
[M+Na]+ 661.32612 262.8
[M-H]- 637.32962 275.4
[M+NH4]+ 656.37072 259.4
[M+K]+ 677.30006 242.3
[M+H-H2O]+ 621.33416 253.1
[M+HCOO]- 683.33510 282.0
[M+CH3COO]- 697.35075 262.1
[M+Na-2H]- 659.31157 269.0
[M]+ 638.33635 260.5
[M]- 638.33745 260.5
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.