CID 71813529

Pmid27998201-compound-10

Structural Information

Molecular Formula

C₂₇H₂₉N₃O

SMILES

CC(C)CC(C1=CC=CC(=C1)C2=CC=C(C=C2)C3=CC=CC=C3)C(=O)N(C)N(C)C#N

InChI

InChI=1S/C27H29N3O/c1-20(2)17-26(27(31)30(4)29(3)19-28)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

InChIKey

VUAQQIIYDSXRAP-UHFFFAOYSA-N

Compound name

methyl-[methyl-[4-methyl-2-[3-(4-phenylphenyl)phenyl]pentanoyl]amino]cyanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 411.23105 Da
Monoisotopic Mass: 6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	412.238326	212.7
[M+Na]+	434.220268	217.3
[M-H]-	410.223774	220.7
[M+NH4]+	429.264873	221.0
[M+K]+	450.194208	211.4
[M+H-H2O]+	394.228310	195.2
[M+HCOO]-	456.229251	229.9
[M+CH3COO]-	470.244901	245.6
[M+Na-2H]-	432.205716	209.4
[M]+	411.23050142	208.1
[M]-	411.23159858	208.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.