CID 24963037

(s)-n-(4-carbamimidoylbenzyl)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C21H30N4O2
SMILES
C1CCC(C1)CCC(=O)N2CCC[C@H]2C(=O)NCC3=CC=C(C=C3)C(=N)N
InChI
InChI=1S/C21H30N4O2/c22-20(23)17-10-7-16(8-11-17)14-24-21(27)18-6-3-13-25(18)19(26)12-9-15-4-1-2-5-15/h7-8,10-11,15,18H,1-6,9,12-14H2,(H3,22,23)(H,24,27)/t18-/m0/s1
InChIKey
BNCHHUFGEOJCNH-SFHVURJKSA-N
Compound name
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

370.23688 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.24416 190.8
[M+Na]+ 393.22610 190.1
[M-H]- 369.22960 197.4
[M+NH4]+ 388.27070 202.9
[M+K]+ 409.20004 186.3
[M+H-H2O]+ 353.23414 181.4
[M+HCOO]- 415.23508 209.2
[M+CH3COO]- 429.25073 222.9
[M+Na-2H]- 391.21155 184.9
[M]+ 370.23633 182.8
[M]- 370.23743 182.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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