CID 5459374

1-[2-(s)-amino-3-biphenyl-4-yl-propionyl]-pyrrolidine-2-(s)-carbonitrile

Structural Information

Molecular Formula
C20H25N3O
SMILES
C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=C(C=C2)C3=CC=CC=C3)N)CN
InChI
InChI=1S/C20H25N3O/c21-14-18-7-4-12-23(18)20(24)19(22)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19H,4,7,12-14,21-22H2/t18-,19-/m0/s1
InChIKey
MUUVLSCVDXKQQV-OALUTQOASA-N
Compound name
(2S)-2-amino-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

323.19977 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.20705 179.2
[M+Na]+ 346.18899 182.1
[M-H]- 322.19249 185.9
[M+NH4]+ 341.23359 191.9
[M+K]+ 362.16293 176.9
[M+H-H2O]+ 306.19703 169.5
[M+HCOO]- 368.19797 198.8
[M+CH3COO]- 382.21362 212.4
[M+Na-2H]- 344.17444 177.3
[M]+ 323.19922 173.1
[M]- 323.20032 173.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.