CID 25113126

1-[(2r)-2-aminobutanoyl]-n-(3-chlorobenzyl)-l-prolinamide

Structural Information

Molecular Formula
C16H22ClN3O2
SMILES
CC[C@H](C(=O)N1CCC[C@H]1C(=O)NCC2=CC(=CC=C2)Cl)N
InChI
InChI=1S/C16H22ClN3O2/c1-2-13(18)16(22)20-8-4-7-14(20)15(21)19-10-11-5-3-6-12(17)9-11/h3,5-6,9,13-14H,2,4,7-8,10,18H2,1H3,(H,19,21)/t13-,14+/m1/s1
InChIKey
OTYYXGRJXJFTCD-KGLIPLIRSA-N
Compound name
(2S)-1-[(2R)-2-aminobutanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

323.14005 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.14733 178.5
[M+Na]+ 346.12927 182.6
[M-H]- 322.13277 182.7
[M+NH4]+ 341.17387 192.8
[M+K]+ 362.10321 178.0
[M+H-H2O]+ 306.13731 170.8
[M+HCOO]- 368.13825 193.5
[M+CH3COO]- 382.15390 210.4
[M+Na-2H]- 344.11472 175.5
[M]+ 323.13950 176.7
[M]- 323.14060 176.7
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

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