CID 455992

L-tyr(o-ibu) oxalamide deriv.

Structural Information

Molecular Formula
C28H36N2O8
SMILES
CC(C)COC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)OCC(C)C
InChI
InChI=1S/C28H36N2O8/c1-17(2)15-37-27(35)23(13-19-5-9-21(31)10-6-19)29-25(33)26(34)30-24(28(36)38-16-18(3)4)14-20-7-11-22(32)12-8-20/h5-12,17-18,23-24,31-32H,13-16H2,1-4H3,(H,29,33)(H,30,34)/t23-,24-/m0/s1
InChIKey
LZLGZYVJTJMBLK-ZEQRLZLVSA-N
Compound name
2-methylpropyl (2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-(2-methylpropoxy)-1-oxopropan-2-yl]amino]-2-oxoacetyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.2472 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.25448 227.7
[M+Na]+ 551.23642 225.0
[M-H]- 527.23992 229.7
[M+NH4]+ 546.28102 229.9
[M+K]+ 567.21036 225.7
[M+H-H2O]+ 511.24446 217.9
[M+HCOO]- 573.24540 240.7
[M+CH3COO]- 587.26105 249.6
[M+Na-2H]- 549.22187 218.9
[M]+ 528.24665 230.5
[M]- 528.24775 230.5
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.