CID 88873373

1296211-78-3

Structural Information

Molecular Formula
C42H54N4O2
SMILES
CCCC[N+](C)(C)CC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)/C=C/C3=CC=C(C=C3)NC(=O)C4=CC=C(C=C4)C[N+](C)(C)CCCC
InChI
InChI=1S/C42H52N4O2/c1-7-9-29-45(3,4)31-35-13-21-37(22-14-35)41(47)43-39-25-17-33(18-26-39)11-12-34-19-27-40(28-20-34)44-42(48)38-23-15-36(16-24-38)32-46(5,6)30-10-8-2/h11-28H,7-10,29-32H2,1-6H3/p+2/b12-11+
InChIKey
XOZIUQQPXLDHRM-VAWYXSNFSA-P
Compound name
butyl-[[4-[[4-[(E)-2-[4-[[4-[[butyl(dimethyl)azaniumyl]methyl]benzoyl]amino]phenyl]ethenyl]phenyl]carbamoyl]phenyl]methyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

646.4247 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.43198 268.6
[M+Na]+ 669.41392 283.3
[M+NH4]+ 664.45852 275.1
[M+K]+ 685.38786 273.5
[M-H]- 645.41742 281.4
[M+Na-2H]- 667.39937 279.9
[M]+ 646.42415 275.2
[M]- 646.42525 275.2
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

patents stripe