CID 44141860

(s)-n-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)ethanoyl)pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C21H31N5O2
SMILES
C1CCC(CC1)NCC(=O)N2CCC[C@H]2C(=O)NCC3=CC=C(C=C3)C(=N)N
InChI
InChI=1S/C21H31N5O2/c22-20(23)16-10-8-15(9-11-16)13-25-21(28)18-7-4-12-26(18)19(27)14-24-17-5-2-1-3-6-17/h8-11,17-18,24H,1-7,12-14H2,(H3,22,23)(H,25,28)/t18-/m0/s1
InChIKey
RYKFVFFOIYLADT-SFHVURJKSA-N
Compound name
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclohexylamino)acetyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

385.24777 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.25505 191.1
[M+Na]+ 408.23699 188.9
[M-H]- 384.24049 196.9
[M+NH4]+ 403.28159 200.2
[M+K]+ 424.21093 185.1
[M+H-H2O]+ 368.24503 180.8
[M+HCOO]- 430.24597 208.3
[M+CH3COO]- 444.26162 228.9
[M+Na-2H]- 406.22244 187.6
[M]+ 385.24722 180.2
[M]- 385.24832 180.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.