CID 209051

Chembl3230687

Structural Information

Molecular Formula
C38H39N7O4
SMILES
CCC[N+]1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)NC(=O)C3=CC(=C(C=C3)C(=O)NC4=CC=C(C=C4)C(=O)NC5=C[N+](=CC=C5)CCC)N
InChI
InChI=1S/C38H37N7O4/c1-3-19-44-21-5-7-31(24-44)42-35(46)26-9-14-29(15-10-26)40-37(48)28-13-18-33(34(39)23-28)38(49)41-30-16-11-27(12-17-30)36(47)43-32-8-6-22-45(25-32)20-4-2/h5-18,21-25H,3-4,19-20H2,1-2H3,(H4-2,39,40,41,42,43,46,47,48,49)/p+2
InChIKey
GKMGCLWKBDKSFM-UHFFFAOYSA-P
Compound name
2-amino-1-N,4-N-bis[4-[(1-propylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

657.30634 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.31362 261.3
[M+Na]+ 680.29556 258.3
[M-H]- 656.29906 272.2
[M+NH4]+ 675.34016 254.3
[M+K]+ 696.26950 242.1
[M+H-H2O]+ 640.30360 250.1
[M+HCOO]- 702.30454 277.6
[M+CH3COO]- 716.32019 268.0
[M+Na-2H]- 678.28101 264.8
[M]+ 657.30579 256.6
[M]- 657.30689 256.6
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.