CID 45050567

Carbobenzyloxy-l-threonylglycine benzyl ester

Structural Information

Molecular Formula
C21H24N2O6
SMILES
CC([C@@H](C(=O)NCC(=O)OCC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)O
InChI
InChI=1S/C21H24N2O6/c1-15(24)19(23-21(27)29-14-17-10-6-3-7-11-17)20(26)22-12-18(25)28-13-16-8-4-2-5-9-16/h2-11,15,19,24H,12-14H2,1H3,(H,22,26)(H,23,27)/t15?,19-/m0/s1
InChIKey
WMHMDYZXLLZIMG-FUBQLUNQSA-N
Compound name
benzyl 2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate
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]+ 401.170696 194.9
[M+Na]+ 423.152638 194.9
[M-H]- 399.156144 198.7
[M+NH4]+ 418.197243 202.9
[M+K]+ 439.126578 193.8
[M+H-H2O]+ 383.160680 185.1
[M+HCOO]- 445.161621 214.1
[M+CH3COO]- 459.177271 222.7
[M+Na-2H]- 421.138086 194.0
[M]+ 400.16287142 195.9
[M]- 400.16396858 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.