CID 297847

Carbobenzyloxyglycyl-l-threonine benzyl ester

Structural Information

Molecular Formula
C21H24N2O6
SMILES
CC(C(C(=O)OCC1=CC=CC=C1)NC(=O)CNC(=O)OCC2=CC=CC=C2)O
InChI
InChI=1S/C21H24N2O6/c1-15(24)19(20(26)28-13-16-8-4-2-5-9-16)23-18(25)12-22-21(27)29-14-17-10-6-3-7-11-17/h2-11,15,19,24H,12-14H2,1H3,(H,22,27)(H,23,25)
InChIKey
WFOUCHSTLPZYMW-UHFFFAOYSA-N
Compound name
benzyl 3-hydroxy-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.16342 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.17070 194.9
[M+Na]+ 423.15264 194.9
[M-H]- 399.15614 198.7
[M+NH4]+ 418.19724 202.9
[M+K]+ 439.12658 193.8
[M+H-H2O]+ 383.16068 185.1
[M+HCOO]- 445.16162 214.1
[M+CH3COO]- 459.17727 222.7
[M+Na-2H]- 421.13809 194.0
[M]+ 400.16287 195.9
[M]- 400.16397 195.9
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.