CID 54697

81186-17-6

Structural Information

Molecular Formula
C18H26N4O4
SMILES
C1CN=C(N1)N(CCCO)CN(CCCC(=O)O)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C18H26N4O4/c23-13-5-12-22(18-19-9-10-20-18)14-21(11-4-8-16(24)25)17(26)15-6-2-1-3-7-15/h1-3,6-7,23H,4-5,8-14H2,(H,19,20)(H,24,25)
InChIKey
DWJKHCPKJOPMFX-UHFFFAOYSA-N
Compound name
4-[benzoyl-[[4,5-dihydro-1H-imidazol-2-yl(3-hydroxypropyl)amino]methyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.1954 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.20268 185.7
[M+Na]+ 385.18462 186.0
[M-H]- 361.18812 187.2
[M+NH4]+ 380.22922 194.8
[M+K]+ 401.15856 184.1
[M+H-H2O]+ 345.19266 175.5
[M+HCOO]- 407.19360 203.3
[M+CH3COO]- 421.20925 216.0
[M+Na-2H]- 383.17007 184.7
[M]+ 362.19485 184.9
[M]- 362.19595 184.9
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.