CID 11757575

Chembl3526981

Structural Information

Molecular Formula
C31H39FN6O3
SMILES
C[C@@](C1=CC=C(C=C1)F)(C(=O)N2CCCC2)N3C=C(N=C3)NC(=O)[C@@H](CCCC4=CC=CC=C4)NC(=O)C(C)(C)N
InChI
InChI=1S/C31H39FN6O3/c1-30(2,33)28(40)35-25(13-9-12-22-10-5-4-6-11-22)27(39)36-26-20-38(21-34-26)31(3,23-14-16-24(32)17-15-23)29(41)37-18-7-8-19-37/h4-6,10-11,14-17,20-21,25H,7-9,12-13,18-19,33H2,1-3H3,(H,35,40)(H,36,39)/t25-,31-/m1/s1
InChIKey
WIMUBYAUCCQWLQ-OOWIMERYSA-N
Compound name
(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-[(2R)-2-(4-fluorophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]-5-phenylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

562.30676 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.31404 229.9
[M+Na]+ 585.29598 227.6
[M-H]- 561.29948 236.6
[M+NH4]+ 580.34058 231.0
[M+K]+ 601.26992 223.9
[M+H-H2O]+ 545.30402 218.1
[M+HCOO]- 607.30496 241.4
[M+CH3COO]- 621.32061 257.9
[M+Na-2H]- 583.28143 226.1
[M]+ 562.30621 225.5
[M]- 562.30731 225.5
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.