CID 54701

81186-21-2

Structural Information

Molecular Formula
C20H28N4O3
SMILES
C1CCC(C1)N(CN(CCCC(=O)O)C(=O)C2=CC=CC=C2)C3=NCCN3
InChI
InChI=1S/C20H28N4O3/c25-18(26)11-6-14-23(19(27)16-7-2-1-3-8-16)15-24(17-9-4-5-10-17)20-21-12-13-22-20/h1-3,7-8,17H,4-6,9-15H2,(H,21,22)(H,25,26)
InChIKey
NIPSVSOVTLKTPQ-UHFFFAOYSA-N
Compound name
4-[benzoyl-[[cyclopentyl(4,5-dihydro-1H-imidazol-2-yl)amino]methyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.21616 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.22344 188.5
[M+Na]+ 395.20538 187.4
[M-H]- 371.20888 194.3
[M+NH4]+ 390.24998 199.2
[M+K]+ 411.17932 185.7
[M+H-H2O]+ 355.21342 178.0
[M+HCOO]- 417.21436 206.0
[M+CH3COO]- 431.23001 218.8
[M+Na-2H]- 393.19083 184.9
[M]+ 372.21561 184.4
[M]- 372.21671 184.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.