CID 3075205

172798-63-9

Structural Information

Molecular Formula
C24H30N2O5
SMILES
CCCCOC1=CC=C(C=C1)C(=O)NC(CC2=CC=CC=C2)C(=O)NCCCC(=O)O
InChI
InChI=1S/C24H30N2O5/c1-2-3-16-31-20-13-11-19(12-14-20)23(29)26-21(17-18-8-5-4-6-9-18)24(30)25-15-7-10-22(27)28/h4-6,8-9,11-14,21H,2-3,7,10,15-17H2,1H3,(H,25,30)(H,26,29)(H,27,28)
InChIKey
IZBGNACBQJWBBQ-UHFFFAOYSA-N
Compound name
4-[[2-[(4-butoxybenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.21548 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.22276 205.6
[M+Na]+ 449.20470 212.8
[M+NH4]+ 444.24930 208.7
[M+K]+ 465.17864 207.8
[M-H]- 425.20820 207.0
[M+Na-2H]- 447.19015 209.2
[M]+ 426.21493 206.4
[M]- 426.21603 206.4
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.