CID 455975

L-phe-obu oxalamide deriv.

Structural Information

Molecular Formula
C28H36N2O6
SMILES
CCCCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OCCCC
InChI
InChI=1S/C28H36N2O6/c1-3-5-17-35-27(33)23(19-21-13-9-7-10-14-21)29-25(31)26(32)30-24(28(34)36-18-6-4-2)20-22-15-11-8-12-16-22/h7-16,23-24H,3-6,17-20H2,1-2H3,(H,29,31)(H,30,32)/t23-,24-/m0/s1
InChIKey
GIKDBCLWFGPMRI-ZEQRLZLVSA-N
Compound name
butyl (2S)-2-[[2-[[(2S)-1-butoxy-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

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.26460 225.4
[M+Na]+ 519.24654 222.8
[M-H]- 495.25004 229.3
[M+NH4]+ 514.29114 230.0
[M+K]+ 535.22048 221.2
[M+H-H2O]+ 479.25458 214.4
[M+HCOO]- 541.25552 242.9
[M+CH3COO]- 555.27117 244.6
[M+Na-2H]- 517.23199 220.3
[M]+ 496.25677 229.3
[M]- 496.25787 229.3
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.