CID 25113616

1-butanoyl-n-(4-carbamimidoylbenzyl)-l-prolinamide

Structural Information

Molecular Formula
C17H24N4O2
SMILES
CCCC(=O)N1CCC[C@H]1C(=O)NCC2=CC=C(C=C2)C(=N)N
InChI
InChI=1S/C17H24N4O2/c1-2-4-15(22)21-10-3-5-14(21)17(23)20-11-12-6-8-13(9-7-12)16(18)19/h6-9,14H,2-5,10-11H2,1H3,(H3,18,19)(H,20,23)/t14-/m0/s1
InChIKey
RYAZZWWVNUWKNB-AWEZNQCLSA-N
Compound name
(2S)-1-butanoyl-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

316.1899 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.19718 177.3
[M+Na]+ 339.17912 179.5
[M-H]- 315.18262 181.4
[M+NH4]+ 334.22372 190.5
[M+K]+ 355.15306 176.2
[M+H-H2O]+ 299.18716 168.4
[M+HCOO]- 361.18810 197.7
[M+CH3COO]- 375.20375 214.3
[M+Na-2H]- 337.16457 175.0
[M]+ 316.18935 172.2
[M]- 316.19045 172.2
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