CID 366393

Chembl2000284

Structural Information

Molecular Formula
C23H29N3O5
SMILES
CNC(=O)NCCCCC(C(=O)OCC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C23H29N3O5/c1-24-22(28)25-15-9-8-14-20(21(27)30-16-18-10-4-2-5-11-18)26-23(29)31-17-19-12-6-3-7-13-19/h2-7,10-13,20H,8-9,14-17H2,1H3,(H,26,29)(H2,24,25,28)
InChIKey
IGLFPEGNMYCAPK-UHFFFAOYSA-N
Compound name
benzyl 6-(methylcarbamoylamino)-2-(phenylmethoxycarbonylamino)hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.21072 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.21800 204.1
[M+Na]+ 450.19994 203.3
[M-H]- 426.20344 208.8
[M+NH4]+ 445.24454 211.6
[M+K]+ 466.17388 201.4
[M+H-H2O]+ 410.20798 193.3
[M+HCOO]- 472.20892 226.0
[M+CH3COO]- 486.22457 232.3
[M+Na-2H]- 448.18539 204.3
[M]+ 427.21017 206.1
[M]- 427.21127 206.1
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.