CID 2761126

4-(4-benzyl-1,4-diazepan-1-yl)-4-oxobutanoic acid

Structural Information

Molecular Formula
C16H22N2O3
SMILES
C1CN(CCN(C1)C(=O)CCC(=O)O)CC2=CC=CC=C2
InChI
InChI=1S/C16H22N2O3/c19-15(7-8-16(20)21)18-10-4-9-17(11-12-18)13-14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2,(H,20,21)
InChIKey
HRFXOPMABCMNTB-UHFFFAOYSA-N
Compound name
4-(4-benzyl-1,4-diazepan-1-yl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.16306 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.17034 165.3
[M+Na]+ 313.15228 167.1
[M-H]- 289.15578 167.7
[M+NH4]+ 308.19688 175.8
[M+K]+ 329.12622 168.7
[M+H-H2O]+ 273.16032 156.2
[M+HCOO]- 335.16126 179.3
[M+CH3COO]- 349.17691 199.3
[M+Na-2H]- 311.13773 165.9
[M]+ 290.16251 159.0
[M]- 290.16361 159.0
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.