CID 136146375

Hexanamide, 2-[2,4-bis(1,1-dimethylpropyl)phenoxy]-n-[4-[[[(4-cyanophenyl)amino]carbonyl]amino]-6-[[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino]-3-oxo-1,4-cyclohexadien-1-yl]-

Structural Information

Molecular Formula
C47H60N6O5
SMILES
CCCCC(C(=O)NC1=CC(=O)C(=CC1=NC2=C(C=C(C=C2)N(CC)CCO)C)NC(=O)NC3=CC=C(C=C3)C#N)OC4=C(C=C(C=C4)C(C)(C)CC)C(C)(C)CC
InChI
InChI=1S/C47H60N6O5/c1-10-14-15-43(58-42-23-18-33(46(6,7)11-2)27-36(42)47(8,9)12-3)44(56)51-39-29-41(55)40(52-45(57)49-34-19-16-32(30-48)17-20-34)28-38(39)50-37-22-21-35(26-31(37)5)53(13-4)24-25-54/h16-23,26-29,43,54H,10-15,24-25H2,1-9H3,(H,51,56)(H2,49,52,57)
InChIKey
JQNMFJZDXBHCBT-UHFFFAOYSA-N
Compound name
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-cyanophenyl)carbamoylamino]-6-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-3-oxocyclohexa-1,4-dien-1-yl]hexanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

788.4625 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.46978 304.7
[M+Na]+ 811.45172 302.6
[M-H]- 787.45522 311.8
[M+NH4]+ 806.49632 297.7
[M+K]+ 827.42566 299.5
[M+H-H2O]+ 771.45976 285.0
[M+HCOO]- 833.46070 315.0
[M+CH3COO]- 847.47635 314.4
[M+Na-2H]- 809.43717 296.1
[M]+ 788.46195 302.6
[M]- 788.46305 302.6
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