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]+ 240.086656 151.6
[M+Na]+ 262.068598 156.1
[M-H]- 238.072104 151.1
[M+NH4]+ 257.113203 166.2
[M+K]+ 278.042538 154.8
[M+H-H2O]+ 222.076640 145.6
[M+HCOO]- 284.077581 169.4
[M+CH3COO]- 298.093231 188.0
[M+Na-2H]- 260.054046 151.9
[M]+ 239.07883142 149.3
[M]- 239.07992858 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