CID 161191

Nsc101327

Structural Information

Molecular Formula
C36H34N6O4
SMILES
CC[N+]1=CC=CC(=C1)C(=O)NC2=CC=C(C=C2)C(=O)NC3=CC=CC(=C3)C(=O)NC4=CC=C(C=C4)C(=O)NC5=C[N+](=CC=C5)CC
InChI
InChI=1S/C36H32N6O4/c1-3-41-20-6-9-28(23-41)36(46)38-30-18-12-25(13-19-30)33(43)39-31-10-5-8-27(22-31)35(45)37-29-16-14-26(15-17-29)34(44)40-32-11-7-21-42(4-2)24-32/h5-24H,3-4H2,1-2H3,(H2-2,37,38,39,40,43,44,45,46)/p+2
InChIKey
TWRKNHCQYKQALZ-UHFFFAOYSA-P
Compound name
1-ethyl-N-[4-[[3-[[4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoyl]phenyl]pyridin-1-ium-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.26416 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.27144 252.8
[M+Na]+ 637.25338 250.7
[M-H]- 613.25688 264.1
[M+NH4]+ 632.29798 247.6
[M+K]+ 653.22732 234.2
[M+H-H2O]+ 597.26142 241.7
[M+HCOO]- 659.26236 269.4
[M+CH3COO]- 673.27801 256.9
[M+Na-2H]- 635.23883 257.3
[M]+ 614.26361 248.3
[M]- 614.26471 248.3
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.