CID 6445028

19060-44-7

Structural Information

Molecular Formula
C40H40N6O4
SMILES
CCC[N+]1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)NC(=O)/C=C/C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C(=O)NC5=C[N+](=CC=C5)CCC
InChI
InChI=1S/C40H38N6O4/c1-3-23-45-25-5-7-35(27-45)43-39(49)31-14-18-33(19-15-31)41-37(47)22-11-29-9-12-30(13-10-29)38(48)42-34-20-16-32(17-21-34)40(50)44-36-8-6-26-46(28-36)24-4-2/h5-22,25-28H,3-4,23-24H2,1-2H3,(H2-2,41,42,43,44,47,48,49,50)/p+2/b22-11+
InChIKey
YJOXYRVIYKLFIO-SSDVNMTOSA-P
Compound name
4-[(E)-3-oxo-3-[4-[(1-propylpyridin-1-ium-3-yl)carbamoyl]anilino]prop-1-enyl]-N-[4-[(1-propylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

668.3111 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.31838 268.4
[M+Na]+ 691.30032 264.8
[M-H]- 667.30382 279.0
[M+NH4]+ 686.34492 261.0
[M+K]+ 707.27426 247.3
[M+H-H2O]+ 651.30836 256.6
[M+HCOO]- 713.30930 283.7
[M+CH3COO]- 727.32495 266.1
[M+Na-2H]- 689.28577 271.1
[M]+ 668.31055 264.3
[M]- 668.31165 264.3
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.