CID 23629654

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

Structural Information

Molecular Formula
C20H29N5O2
SMILES
C1CCC(C1)NCC(=O)N2CCC[C@H]2C(=O)NCC3=CC=C(C=C3)C(=N)N
InChI
InChI=1S/C20H29N5O2/c21-19(22)15-9-7-14(8-10-15)12-24-20(27)17-6-3-11-25(17)18(26)13-23-16-4-1-2-5-16/h7-10,16-17,23H,1-6,11-13H2,(H3,21,22)(H,24,27)/t17-/m0/s1
InChIKey
WXYKSWZWRHMJTE-KRWDZBQOSA-N
Compound name
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclopentylamino)acetyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

371.23212 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.23940 187.5
[M+Na]+ 394.22134 186.3
[M-H]- 370.22484 194.3
[M+NH4]+ 389.26594 199.1
[M+K]+ 410.19528 183.0
[M+H-H2O]+ 354.22938 177.8
[M+HCOO]- 416.23032 207.2
[M+CH3COO]- 430.24597 225.4
[M+Na-2H]- 392.20679 183.1
[M]+ 371.23157 178.5
[M]- 371.23267 178.5
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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