CID 561542

Carbobenzyloxy-l-seryl-l-valine benzyl ester

Structural Information

Molecular Formula
C23H28N2O6
SMILES
CC(C)C(C(=O)OCC1=CC=CC=C1)NC(=O)C(CO)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C23H28N2O6/c1-16(2)20(22(28)30-14-17-9-5-3-6-10-17)25-21(27)19(13-26)24-23(29)31-15-18-11-7-4-8-12-18/h3-12,16,19-20,26H,13-15H2,1-2H3,(H,24,29)(H,25,27)
InChIKey
UOEPOEDWAMLDDI-UHFFFAOYSA-N
Compound name
benzyl 2-[[3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.19473 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.20201 203.9
[M+Na]+ 451.18395 202.7
[M-H]- 427.18745 207.3
[M+NH4]+ 446.22855 210.7
[M+K]+ 467.15789 202.0
[M+H-H2O]+ 411.19199 194.0
[M+HCOO]- 473.19293 221.4
[M+CH3COO]- 487.20858 229.5
[M+Na-2H]- 449.16940 200.9
[M]+ 428.19418 205.0
[M]- 428.19528 205.0
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.