CID 209065

19146-99-7

Structural Information

Molecular Formula
C40H42N6O4
SMILES
CCCC[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)CCCC
InChI
InChI=1S/C40H40N6O4/c1-3-5-23-45-25-7-9-35(27-45)43-39(49)31-15-19-33(20-16-31)41-37(47)29-11-13-30(14-12-29)38(48)42-34-21-17-32(18-22-34)40(50)44-36-10-8-26-46(28-36)24-6-4-2/h7-22,25-28H,3-6,23-24H2,1-2H3,(H2-2,41,42,43,44,47,48,49,50)/p+2
InChIKey
PCUSDDCLXOJICI-UHFFFAOYSA-P
Compound name
1-N,4-N-bis[4-[(1-butylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

670.3268 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.33408 268.3
[M+Na]+ 693.31602 264.4
[M-H]- 669.31952 278.8
[M+NH4]+ 688.36062 260.8
[M+K]+ 709.28996 247.4
[M+H-H2O]+ 653.32406 256.4
[M+HCOO]- 715.32500 283.5
[M+CH3COO]- 729.34065 267.4
[M+Na-2H]- 691.30147 271.1
[M]+ 670.32625 264.9
[M]- 670.32735 264.9
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.