CID 13031868

N-(4'-methoxybenzenesulphonyl)-l-glutamic acid

Structural Information

Molecular Formula
C12H15NO7S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)NC(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)
InChIKey
DETPSUHECVIOBF-UHFFFAOYSA-N
Compound name
2-[(4-methoxyphenyl)sulfonylamino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
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 166.3
[M+Na]+ 340.04614 170.6
[M-H]- 316.04964 166.6
[M+NH4]+ 335.09074 178.5
[M+K]+ 356.02008 168.8
[M+H-H2O]+ 300.05418 159.6
[M+HCOO]- 362.05512 179.9
[M+CH3COO]- 376.07077 200.0
[M+Na-2H]- 338.03159 167.3
[M]+ 317.05637 170.0
[M]- 317.05747 170.0
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