CID 25134248

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

Structural Information

Molecular Formula
C22H32N4O2
SMILES
C1CCC(CC1)CCC(=O)N2CCC[C@H]2C(=O)NCC3=CC=C(C=C3)C(=N)N
InChI
InChI=1S/C22H32N4O2/c23-21(24)18-11-8-17(9-12-18)15-25-22(28)19-7-4-14-26(19)20(27)13-10-16-5-2-1-3-6-16/h8-9,11-12,16,19H,1-7,10,13-15H2,(H3,23,24)(H,25,28)/t19-/m0/s1
InChIKey
DOTBZTLJSXFKCP-IBGZPJMESA-N
Compound name
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

384.25253 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.25981 194.3
[M+Na]+ 407.24175 192.4
[M-H]- 383.24525 199.9
[M+NH4]+ 402.28635 203.8
[M+K]+ 423.21569 188.1
[M+H-H2O]+ 367.24979 184.1
[M+HCOO]- 429.25073 210.0
[M+CH3COO]- 443.26638 226.4
[M+Na-2H]- 405.22720 189.2
[M]+ 384.25198 184.2
[M]- 384.25308 184.2
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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