CID 6445030

19060-45-8

Structural Information

Molecular Formula
C42H44N6O4
SMILES
CCCC[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)CCCC
InChI
InChI=1S/C42H42N6O4/c1-3-5-25-47-27-7-9-37(29-47)45-41(51)33-16-20-35(21-17-33)43-39(49)24-13-31-11-14-32(15-12-31)40(50)44-36-22-18-34(19-23-36)42(52)46-38-10-8-28-48(30-38)26-6-4-2/h7-24,27-30H,3-6,25-26H2,1-2H3,(H2-2,43,44,45,46,49,50,51,52)/p+2/b24-13+
InChIKey
ISQCEVVXFGLQAY-ZMOGYAJESA-P
Compound name
4-[(E)-3-[4-[(1-butylpyridin-1-ium-3-yl)carbamoyl]anilino]-3-oxoprop-1-enyl]-N-[4-[(1-butylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

696.3424 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.34968 270.6
[M+Na]+ 719.33162 285.4
[M+NH4]+ 714.37622 273.9
[M+K]+ 735.30556 277.6
[M-H]- 695.33512 282.8
[M+Na-2H]- 717.31707 281.6
[M]+ 696.34185 276.4
[M]- 696.34295 276.4
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.