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 152.8
[M+Na]+ 261.08457 159.0
[M-H]- 237.08807 153.3
[M+NH4]+ 256.12917 168.0
[M+K]+ 277.05851 157.0
[M+H-H2O]+ 221.09261 146.7
[M+HCOO]- 283.09355 172.6
[M+CH3COO]- 297.10920 194.8
[M+Na-2H]- 259.07002 151.5
[M]+ 238.09480 149.7
[M]- 238.09590 149.7
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.