CID 21739

N-(2-quinoxaloyl)-l-isoleucine

Structural Information

Molecular Formula
C15H17N3O3
SMILES
CCC(C)[C@@H](C(=O)O)NC(=O)C1=NC2=CC=CC=C2N=C1
InChI
InChI=1S/C15H17N3O3/c1-3-9(2)13(15(20)21)18-14(19)12-8-16-10-6-4-5-7-11(10)17-12/h4-9,13H,3H2,1-2H3,(H,18,19)(H,20,21)/t9?,13-/m0/s1
InChIKey
KHTQXSYLIVGXIE-NCWAPJAISA-N
Compound name
(2S)-3-methyl-2-(quinoxaline-2-carbonylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.12698 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.134256 166.0
[M+Na]+ 310.116198 171.1
[M-H]- 286.119704 166.1
[M+NH4]+ 305.160803 178.4
[M+K]+ 326.090138 168.4
[M+H-H2O]+ 270.124240 157.6
[M+HCOO]- 332.125181 182.3
[M+CH3COO]- 346.140831 203.3
[M+Na-2H]- 308.101646 169.2
[M]+ 287.12643142 166.0
[M]- 287.12752858 166.0
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.