CID 10734242

99289-76-6

Structural Information

Molecular Formula
C12H15NO7S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C12H15NO7S/c1-20-8-2-4-9(5-3-8)21(18,19)13-10(12(16)17)6-7-11(14)15/h2-5,10,13H,6-7H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKey
DETPSUHECVIOBF-JTQLQIEISA-N
Compound name
(2S)-2-[(4-methoxyphenyl)sulfonylamino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

317.05692 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.06420 167.3
[M+Na]+ 340.04614 173.1
[M+NH4]+ 335.09074 170.1
[M+K]+ 356.02008 170.9
[M-H]- 316.04964 163.9
[M+Na-2H]- 338.03159 168.3
[M]+ 317.05637 167.0
[M]- 317.05747 167.0
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

patents stripe