CID 22962

248 dl

Structural Information

Molecular Formula
C18H24N2O4
SMILES
C1CCCN(CC1)C(=O)C(CCC(=O)O)NC(=O)C2=CC=CC=C2
InChI
InChI=1S/C18H24N2O4/c21-16(22)11-10-15(18(24)20-12-6-1-2-7-13-20)19-17(23)14-8-4-3-5-9-14/h3-5,8-9,15H,1-2,6-7,10-13H2,(H,19,23)(H,21,22)
InChIKey
KLJOPGKUGZYOPR-UHFFFAOYSA-N
Compound name
5-(azepan-1-yl)-4-benzamido-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.1736 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.18088 175.3
[M+Na]+ 355.16282 174.2
[M-H]- 331.16632 178.6
[M+NH4]+ 350.20742 184.7
[M+K]+ 371.13676 177.3
[M+H-H2O]+ 315.17086 166.9
[M+HCOO]- 377.17180 189.5
[M+CH3COO]- 391.18745 208.4
[M+Na-2H]- 353.14827 174.0
[M]+ 332.17305 167.7
[M]- 332.17415 167.7
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.