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]+ 288.13426 166.0
[M+Na]+ 310.11620 171.1
[M-H]- 286.11970 166.1
[M+NH4]+ 305.16080 178.4
[M+K]+ 326.09014 168.4
[M+H-H2O]+ 270.12424 157.6
[M+HCOO]- 332.12518 182.3
[M+CH3COO]- 346.14083 203.3
[M+Na-2H]- 308.10165 169.2
[M]+ 287.12643 166.0
[M]- 287.12753 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.