CID 294933

Refchem:574181

Structural Information

Molecular Formula
C23H28N2O5
SMILES
CC(C)C(C(=O)OCC1=CC=CC=C1)NC(=O)CCNC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C23H28N2O5/c1-17(2)21(22(27)29-15-18-9-5-3-6-10-18)25-20(26)13-14-24-23(28)30-16-19-11-7-4-8-12-19/h3-12,17,21H,13-16H2,1-2H3,(H,24,28)(H,25,26)
InChIKey
NPKCOKSMQJLNRV-UHFFFAOYSA-N
Compound name
benzyl 3-methyl-2-[3-(phenylmethoxycarbonylamino)propanoylamino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.19983 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.207106 201.9
[M+Na]+ 435.189048 201.8
[M-H]- 411.192554 206.8
[M+NH4]+ 430.233653 210.3
[M+K]+ 451.162988 200.2
[M+H-H2O]+ 395.197090 191.8
[M+HCOO]- 457.198031 221.8
[M+CH3COO]- 471.213681 228.5
[M+Na-2H]- 433.174496 200.3
[M]+ 412.19928142 204.1
[M]- 412.20037858 204.1
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.