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]+ 386.255046 191.1
[M+Na]+ 408.236988 188.9
[M-H]- 384.240494 196.9
[M+NH4]+ 403.281593 200.2
[M+K]+ 424.210928 185.1
[M+H-H2O]+ 368.245030 180.8
[M+HCOO]- 430.245971 208.3
[M+CH3COO]- 444.261621 228.9
[M+Na-2H]- 406.222436 187.6
[M]+ 385.24722142 180.2
[M]- 385.24831858 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

literature stripe

Patent stripe

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