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

literature stripe

Patent stripe

patents stripe