CID 47622

65406-12-4

Structural Information

Molecular Formula
C24H30N2O4
SMILES
C1=CC=C(C=C1)CCC(=O)NCCCCC(C(=O)O)NC(=O)CCC2=CC=CC=C2
InChI
InChI=1S/C24H30N2O4/c27-22(16-14-19-9-3-1-4-10-19)25-18-8-7-13-21(24(29)30)26-23(28)17-15-20-11-5-2-6-12-20/h1-6,9-12,21H,7-8,13-18H2,(H,25,27)(H,26,28)(H,29,30)
InChIKey
MGQWZIJSHMDOKX-UHFFFAOYSA-N
Compound name
2,6-bis(3-phenylpropanoylamino)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.22055 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.227826 202.7
[M+Na]+ 433.209768 201.9
[M-H]- 409.213274 205.8
[M+NH4]+ 428.254373 210.5
[M+K]+ 449.183708 198.0
[M+H-H2O]+ 393.217810 192.7
[M+HCOO]- 455.218751 221.5
[M+CH3COO]- 469.234401 227.5
[M+Na-2H]- 431.195216 201.2
[M]+ 410.22000142 202.8
[M]- 410.22109858 202.8
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.