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 276.1
[M+Na]+ 719.33162 271.5
[M-H]- 695.33512 286.1
[M+NH4]+ 714.37622 267.4
[M+K]+ 735.30556 253.7
[M+H-H2O]+ 679.33966 263.8
[M+HCOO]- 741.34060 290.6
[M+CH3COO]- 755.35625 271.4
[M+Na-2H]- 717.31707 277.8
[M]+ 696.34185 272.4
[M]- 696.34295 272.4
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.