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]+ 324.207046 179.2
[M+Na]+ 346.188988 182.1
[M-H]- 322.192494 185.9
[M+NH4]+ 341.233593 191.9
[M+K]+ 362.162928 176.9
[M+H-H2O]+ 306.197030 169.5
[M+HCOO]- 368.197971 198.8
[M+CH3COO]- 382.213621 212.4
[M+Na-2H]- 344.174436 177.3
[M]+ 323.19922142 173.1
[M]- 323.20031858 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.