CID 455976

L-phe(o-ibu) oxalamide deriv.

Structural Information

Molecular Formula
C28H36N2O6
SMILES
CC(C)COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OCC(C)C
InChI
InChI=1S/C28H36N2O6/c1-19(2)17-35-27(33)23(15-21-11-7-5-8-12-21)29-25(31)26(32)30-24(28(34)36-18-20(3)4)16-22-13-9-6-10-14-22/h5-14,19-20,23-24H,15-18H2,1-4H3,(H,29,31)(H,30,32)/t23-,24-/m0/s1
InChIKey
BXEZAIYVRCOQMV-ZEQRLZLVSA-N
Compound name
2-methylpropyl (2S)-2-[[2-[[(2S)-1-(2-methylpropoxy)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoacetyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.25732 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.26460 224.8
[M+Na]+ 519.24654 221.8
[M-H]- 495.25004 228.8
[M+NH4]+ 514.29114 229.3
[M+K]+ 535.22048 221.6
[M+H-H2O]+ 479.25458 214.5
[M+HCOO]- 541.25552 240.4
[M+CH3COO]- 555.27117 246.4
[M+Na-2H]- 517.23199 217.5
[M]+ 496.25677 227.6
[M]- 496.25787 227.6
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.