CID 54696

81186-16-5

Structural Information

Molecular Formula
C17H24N4O4
SMILES
C1CN=C(N1)N(CCO)CN(CCCC(=O)O)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C17H24N4O4/c22-12-11-21(17-18-8-9-19-17)13-20(10-4-7-15(23)24)16(25)14-5-2-1-3-6-14/h1-3,5-6,22H,4,7-13H2,(H,18,19)(H,23,24)
InChIKey
HYKLKVHEGMSVKE-UHFFFAOYSA-N
Compound name
4-[benzoyl-[[4,5-dihydro-1H-imidazol-2-yl(2-hydroxyethyl)amino]methyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.17975 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.18703 181.4
[M+Na]+ 371.16897 182.1
[M-H]- 347.17247 183.1
[M+NH4]+ 366.21357 191.0
[M+K]+ 387.14291 180.5
[M+H-H2O]+ 331.17701 171.4
[M+HCOO]- 393.17795 199.3
[M+CH3COO]- 407.19360 213.1
[M+Na-2H]- 369.15442 180.9
[M]+ 348.17920 180.2
[M]- 348.18030 180.2
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.