CID 25113128

1-[(2r)-2-aminobutanoyl]-n-(4-carbamimidoylbenzyl)-l-prolinamide

Structural Information

Molecular Formula
C17H25N5O2
SMILES
CC[C@H](C(=O)N1CCC[C@H]1C(=O)NCC2=CC=C(C=C2)C(=N)N)N
InChI
InChI=1S/C17H25N5O2/c1-2-13(18)17(24)22-9-3-4-14(22)16(23)21-10-11-5-7-12(8-6-11)15(19)20/h5-8,13-14H,2-4,9-10,18H2,1H3,(H3,19,20)(H,21,23)/t13-,14+/m1/s1
InChIKey
YHAMQFKGUUSJMU-KGLIPLIRSA-N
Compound name
(2S)-1-[(2R)-2-aminobutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

331.20084 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.20812 180.4
[M+Na]+ 354.19006 181.5
[M-H]- 330.19356 184.2
[M+NH4]+ 349.23466 192.3
[M+K]+ 370.16400 178.9
[M+H-H2O]+ 314.19810 171.3
[M+HCOO]- 376.19904 200.3
[M+CH3COO]- 390.21469 220.3
[M+Na-2H]- 352.17551 176.6
[M]+ 331.20029 173.1
[M]- 331.20139 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

patents stripe