CID 455988

4no2-l-phe(o-ibu) oxalamide deriv.

Structural Information

Molecular Formula
C28H34N4O10
SMILES
CC(C)COC(=O)[C@H](CC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C(=O)N[C@@H](CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)OCC(C)C
InChI
InChI=1S/C28H34N4O10/c1-17(2)15-41-27(35)23(13-19-5-9-21(10-6-19)31(37)38)29-25(33)26(34)30-24(28(36)42-16-18(3)4)14-20-7-11-22(12-8-20)32(39)40/h5-12,17-18,23-24H,13-16H2,1-4H3,(H,29,33)(H,30,34)/t23-,24-/m0/s1
InChIKey
IFWXZMGAPFLRMQ-ZEQRLZLVSA-N
Compound name
2-methylpropyl (2S)-2-[[2-[[(2S)-1-(2-methylpropoxy)-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-2-oxoacetyl]amino]-3-(4-nitrophenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.2275 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.23478 223.4
[M+Na]+ 609.21672 236.1
[M-H]- 585.22022 236.3
[M+NH4]+ 604.26132 240.6
[M+K]+ 625.19066 231.6
[M+H-H2O]+ 569.22476 214.0
[M+HCOO]- 631.22570 223.6
[M+CH3COO]- 645.24135 246.9
[M+Na-2H]- 607.20217 217.8
[M]+ 586.22695 212.7
[M]- 586.22805 212.7
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.