CID 455973

L-phe-obz oxalamide deriv.

Structural Information

Molecular Formula
C34H32N2O6
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)OCC2=CC=CC=C2)NC(=O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C34H32N2O6/c37-31(35-29(21-25-13-5-1-6-14-25)33(39)41-23-27-17-9-3-10-18-27)32(38)36-30(22-26-15-7-2-8-16-26)34(40)42-24-28-19-11-4-12-20-28/h1-20,29-30H,21-24H2,(H,35,37)(H,36,38)/t29-,30-/m0/s1
InChIKey
NZQTZSGVVZKCHF-KYJUHHDHSA-N
Compound name
benzyl (2S)-2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]acetyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.226 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.23328 236.4
[M+Na]+ 587.21522 232.7
[M-H]- 563.21872 245.8
[M+NH4]+ 582.25982 236.4
[M+K]+ 603.18916 230.0
[M+H-H2O]+ 547.22326 223.0
[M+HCOO]- 609.22420 253.6
[M+CH3COO]- 623.23985 254.1
[M+Na-2H]- 585.20067 233.9
[M]+ 564.22545 236.3
[M]- 564.22655 236.3
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.