CID 24963036

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

Structural Information

Molecular Formula
C21H30N4O3
SMILES
C1CCC(CC1)OCC(=O)N2CCC[C@H]2C(=O)NCC3=CC=C(C=C3)C(=N)N
InChI
InChI=1S/C21H30N4O3/c22-20(23)16-10-8-15(9-11-16)13-24-21(27)18-7-4-12-25(18)19(26)14-28-17-5-2-1-3-6-17/h8-11,17-18H,1-7,12-14H2,(H3,22,23)(H,24,27)/t18-/m0/s1
InChIKey
IWPMQJKXKKKSEY-SFHVURJKSA-N
Compound name
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclohexyloxyacetyl)pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

386.23178 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.23906 192.1
[M+Na]+ 409.22100 190.5
[M-H]- 385.22450 197.9
[M+NH4]+ 404.26560 201.4
[M+K]+ 425.19494 187.1
[M+H-H2O]+ 369.22904 182.0
[M+HCOO]- 431.22998 208.4
[M+CH3COO]- 445.24563 225.7
[M+Na-2H]- 407.20645 187.8
[M]+ 386.23123 183.1
[M]- 386.23233 183.1
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