CID 78108715

Pmid27998201-compound-9

Structural Information

Molecular Formula
C28H30N4O2
SMILES
CC(C)CC(C(=O)N(C)N(C)C#N)NC(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)C3=CC=CC=C3
InChI
InChI=1S/C28H30N4O2/c1-20(2)17-26(28(34)32(4)31(3)19-29)30-27(33)25-12-8-11-24(18-25)23-15-13-22(14-16-23)21-9-6-5-7-10-21/h5-16,18,20,26H,17H2,1-4H3,(H,30,33)
InChIKey
PYEQDWCBKMTPFO-UHFFFAOYSA-N
Compound name
N-[1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-(4-phenylphenyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.23688 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.24416 217.0
[M+Na]+ 477.22610 226.9
[M+NH4]+ 472.27070 219.3
[M+K]+ 493.20004 217.0
[M-H]- 453.22960 216.2
[M+Na-2H]- 475.21155 221.7
[M]+ 454.23633 217.2
[M]- 454.23743 217.2
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

No patent data available for this compound.