CID 25113617

N-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-l-prolinamide

Structural Information

Molecular Formula
C19H28N4O2
SMILES
CC(C)CCC(=O)N1CCC[C@H]1C(=O)NCC2=CC=C(C=C2)C(=N)N
InChI
InChI=1S/C19H28N4O2/c1-13(2)5-10-17(24)23-11-3-4-16(23)19(25)22-12-14-6-8-15(9-7-14)18(20)21/h6-9,13,16H,3-5,10-12H2,1-2H3,(H3,20,21)(H,22,25)/t16-/m0/s1
InChIKey
AEKJCSNKYXWOAQ-INIZCTEOSA-N
Compound name
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(4-methylpentanoyl)pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

344.22122 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.22850 186.6
[M+Na]+ 367.21044 187.7
[M-H]- 343.21394 190.5
[M+NH4]+ 362.25504 198.5
[M+K]+ 383.18438 184.6
[M+H-H2O]+ 327.21848 177.6
[M+HCOO]- 389.21942 205.3
[M+CH3COO]- 403.23507 221.2
[M+Na-2H]- 365.19589 182.1
[M]+ 344.22067 181.6
[M]- 344.22177 181.6
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