CID 455773

Chembl128776

Structural Information

Molecular Formula
C20H22N2O4
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C=O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C20H22N2O4/c1-15(21-20(25)26-14-17-10-6-3-7-11-17)19(24)22-18(13-23)12-16-8-4-2-5-9-16/h2-11,13,15,18H,12,14H2,1H3,(H,21,25)(H,22,24)/t15-,18-/m0/s1
InChIKey
BSQXGCSIDWZSHW-YJBOKZPZSA-N
Compound name
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

354.15796 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.16524 185.6
[M+Na]+ 377.14718 187.2
[M-H]- 353.15068 190.9
[M+NH4]+ 372.19178 196.5
[M+K]+ 393.12112 184.8
[M+H-H2O]+ 337.15522 176.1
[M+HCOO]- 399.15616 207.3
[M+CH3COO]- 413.17181 217.3
[M+Na-2H]- 375.13263 186.5
[M]+ 354.15741 186.0
[M]- 354.15851 186.0
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.