CID 257262

Carbobenzyloxy-l-threonyl-l-valine benzyl ester

Structural Information

Molecular Formula
C24H30N2O6
SMILES
CC(C)C(C(=O)OCC1=CC=CC=C1)NC(=O)C(C(C)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C24H30N2O6/c1-16(2)20(23(29)31-14-18-10-6-4-7-11-18)25-22(28)21(17(3)27)26-24(30)32-15-19-12-8-5-9-13-19/h4-13,16-17,20-21,27H,14-15H2,1-3H3,(H,25,28)(H,26,30)
InChIKey
HJNYSZOPKBPHFX-UHFFFAOYSA-N
Compound name
benzyl 2-[[3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.2104 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.21768 208.1
[M+Na]+ 465.19962 206.3
[M-H]- 441.20312 211.5
[M+NH4]+ 460.24422 214.3
[M+K]+ 481.17356 206.1
[M+H-H2O]+ 425.20766 198.4
[M+HCOO]- 487.20860 224.4
[M+CH3COO]- 501.22425 233.4
[M+Na-2H]- 463.18507 203.5
[M]+ 442.20985 209.1
[M]- 442.21095 209.1
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.