CID 208989

Chembl3230683

Structural Information

Molecular Formula
C37H36N6O5
SMILES
CC[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)CC)OC
InChI
InChI=1S/C37H34N6O5/c1-4-42-20-6-8-30(23-42)40-34(44)25-10-15-28(16-11-25)38-36(46)27-14-19-32(33(22-27)48-3)37(47)39-29-17-12-26(13-18-29)35(45)41-31-9-7-21-43(5-2)24-31/h6-24H,4-5H2,1-3H3,(H2-2,38,39,40,41,44,45,46,47)/p+2
InChIKey
APLWKZXNUIFYIE-UHFFFAOYSA-P
Compound name
1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]-2-methoxybenzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

644.2747 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.28198 260.3
[M+Na]+ 667.26392 258.1
[M-H]- 643.26742 271.8
[M+NH4]+ 662.30852 254.0
[M+K]+ 683.23786 242.7
[M+H-H2O]+ 627.27196 248.8
[M+HCOO]- 689.27290 276.5
[M+CH3COO]- 703.28855 262.9
[M+Na-2H]- 665.24937 264.0
[M]+ 644.27415 257.6
[M]- 644.27525 257.6
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.