CID 245866

6626-55-7

Structural Information

Molecular Formula
C20H20N2O10S
SMILES
CC(=O)NC1=C(C=CC(=C1)OCC(=O)O)S(=O)(=O)C2=C(C=C(C=C2)OCC(=O)O)NC(=O)C
InChI
InChI=1S/C20H20N2O10S/c1-11(23)21-15-7-13(31-9-19(25)26)3-5-17(15)33(29,30)18-6-4-14(32-10-20(27)28)8-16(18)22-12(2)24/h3-8H,9-10H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)(H,27,28)
InChIKey
LHTWYLPKDGCDKI-UHFFFAOYSA-N
Compound name
2-[3-acetamido-4-[2-acetamido-4-(carboxymethoxy)phenyl]sulfonylphenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.08386 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.09114 202.7
[M+Na]+ 503.07308 205.0
[M-H]- 479.07658 206.0
[M+NH4]+ 498.11768 207.3
[M+K]+ 519.04702 204.3
[M+H-H2O]+ 463.08112 193.8
[M+HCOO]- 525.08206 215.8
[M+CH3COO]- 539.09771 235.0
[M+Na-2H]- 501.05853 202.2
[M]+ 480.08331 209.0
[M]- 480.08441 209.0
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

No patent data available for this compound.