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]+ 333.180876 175.3
[M+Na]+ 355.162818 174.2
[M-H]- 331.166324 178.6
[M+NH4]+ 350.207423 184.7
[M+K]+ 371.136758 177.3
[M+H-H2O]+ 315.170860 166.9
[M+HCOO]- 377.171801 189.5
[M+CH3COO]- 391.187451 208.4
[M+Na-2H]- 353.148266 174.0
[M]+ 332.17305142 167.7
[M]- 332.17414858 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.