CID 455994

Chex-l-ala(o-ibu) oxalamide deriv.

Structural Information

Molecular Formula
C28H48N2O6
SMILES
CC(C)COC(=O)[C@H](CC1CCCCC1)NC(=O)C(=O)N[C@@H](CC2CCCCC2)C(=O)OCC(C)C
InChI
InChI=1S/C28H48N2O6/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/h19-24H,5-18H2,1-4H3,(H,29,31)(H,30,32)/t23-,24-/m0/s1
InChIKey
PGKQJHFTDMLCEF-ZEQRLZLVSA-N
Compound name
2-methylpropyl (2S)-3-cyclohexyl-2-[[2-[[(2S)-3-cyclohexyl-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

508.35123 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.35851 227.5
[M+Na]+ 531.34045 219.1
[M-H]- 507.34395 228.9
[M+NH4]+ 526.38505 231.3
[M+K]+ 547.31439 219.8
[M+H-H2O]+ 491.34849 218.4
[M+HCOO]- 553.34943 234.6
[M+CH3COO]- 567.36508 249.1
[M+Na-2H]- 529.32590 215.3
[M]+ 508.35068 222.2
[M]- 508.35178 222.2
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.