CID 2760073

206761-79-7

Structural Information

Molecular Formula
C11H13NO5
SMILES
CC1=CC=C(C=C1)NC(=O)[C@@H]([C@H](C(=O)O)O)O
InChI
InChI=1S/C11H13NO5/c1-6-2-4-7(5-3-6)12-10(15)8(13)9(14)11(16)17/h2-5,8-9,13-14H,1H3,(H,12,15)(H,16,17)/t8-,9-/m1/s1
InChIKey
XUPDOKFGWPFCPJ-RKDXNWHRSA-N
Compound name
(2R,3R)-2,3-dihydroxy-4-(4-methylanilino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

239.07938 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.08666 151.6
[M+Na]+ 262.06860 156.1
[M-H]- 238.07210 151.1
[M+NH4]+ 257.11320 166.2
[M+K]+ 278.04254 154.8
[M+H-H2O]+ 222.07664 145.6
[M+HCOO]- 284.07758 169.4
[M+CH3COO]- 298.09323 188.0
[M+Na-2H]- 260.05405 151.9
[M]+ 239.07883 149.3
[M]- 239.07993 149.3
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

patents stripe