CID 53682541

3-hydroxy-4-methyl-d-kynurenine

Structural Information

Molecular Formula
C11H14N2O4
SMILES
CC1=C(C(=C(C=C1)C(=O)C[C@@H](C(=O)O)N)N)O
InChI
InChI=1S/C11H14N2O4/c1-5-2-3-6(9(13)10(5)15)8(14)4-7(12)11(16)17/h2-3,7,15H,4,12-13H2,1H3,(H,16,17)/t7-/m0/s1
InChIKey
BHPWCYYINLFUDE-ZETCQYMHSA-N
Compound name
(2S)-2-amino-4-(2-amino-3-hydroxy-4-methylphenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

238.09535 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.10263 153.2
[M+Na]+ 261.08457 160.7
[M+NH4]+ 256.12917 157.7
[M+K]+ 277.05851 159.0
[M-H]- 237.08807 152.5
[M+Na-2H]- 259.07002 154.7
[M]+ 238.09480 153.4
[M]- 238.09590 153.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.