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]+ 291.170336 165.3
[M+Na]+ 313.152278 167.1
[M-H]- 289.155784 167.7
[M+NH4]+ 308.196883 175.8
[M+K]+ 329.126218 168.7
[M+H-H2O]+ 273.160320 156.2
[M+HCOO]- 335.161261 179.3
[M+CH3COO]- 349.176911 199.3
[M+Na-2H]- 311.137726 165.9
[M]+ 290.16251142 159.0
[M]- 290.16360858 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.