CID 455998

L-nleu(o-ibu) oxalamide deriv.

Structural Information

Molecular Formula
C22H40N2O6
SMILES
CCCC[C@@H](C(=O)OCC(C)C)NC(=O)C(=O)N[C@@H](CCCC)C(=O)OCC(C)C
InChI
InChI=1S/C22H40N2O6/c1-7-9-11-17(21(27)29-13-15(3)4)23-19(25)20(26)24-18(12-10-8-2)22(28)30-14-16(5)6/h15-18H,7-14H2,1-6H3,(H,23,25)(H,24,26)/t17-,18-/m0/s1
InChIKey
NHNXYTVHSTYAEE-ROUUACIJSA-N
Compound name
2-methylpropyl (2S)-2-[[2-[[(2S)-1-(2-methylpropoxy)-1-oxohexan-2-yl]amino]-2-oxoacetyl]amino]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.28864 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.29592 217.3
[M+Na]+ 451.27786 230.2
[M-H]- 427.28136 222.9
[M+NH4]+ 446.32246 229.3
[M+K]+ 467.25180 225.8
[M+H-H2O]+ 411.28590 221.2
[M+HCOO]- 473.28684 212.3
[M+CH3COO]- 487.30249 237.0
[M+Na-2H]- 449.26331 210.5
[M]+ 428.28809 214.1
[M]- 428.28919 214.1
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.