CID 3302454

Carbobenzyloxyphenylalanylglycine benzyl ester

Structural Information

Molecular Formula
C26H26N2O5
SMILES
C1=CC=C(C=C1)CC(C(=O)NCC(=O)OCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C26H26N2O5/c29-24(32-18-21-12-6-2-7-13-21)17-27-25(30)23(16-20-10-4-1-5-11-20)28-26(31)33-19-22-14-8-3-9-15-22/h1-15,23H,16-19H2,(H,27,30)(H,28,31)
InChIKey
DOYRSIYTQFVMGZ-UHFFFAOYSA-N
Compound name
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.18417 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.191446 208.0
[M+Na]+ 469.173388 207.7
[M-H]- 445.176894 215.7
[M+NH4]+ 464.217993 214.3
[M+K]+ 485.147328 204.7
[M+H-H2O]+ 429.181430 196.4
[M+HCOO]- 491.182371 228.9
[M+CH3COO]- 505.198021 232.6
[M+Na-2H]- 467.158836 208.8
[M]+ 446.18362142 208.9
[M]- 446.18471858 208.9
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.