CID 487096

6-[4-(4-aminophenyl)sulfonylanilino]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

Structural Information

Molecular Formula
C18H20N2O8S
SMILES
C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)NC3C(C(C(C(O3)C(=O)O)O)O)O
InChI
InChI=1S/C18H20N2O8S/c19-9-1-5-11(6-2-9)29(26,27)12-7-3-10(4-8-12)20-17-15(23)13(21)14(22)16(28-17)18(24)25/h1-8,13-17,20-23H,19H2,(H,24,25)
InChIKey
ZKHAMZKMPOMZRB-UHFFFAOYSA-N
Compound name
6-[4-(4-aminophenyl)sulfonylanilino]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

424.09402 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.10130 192.3
[M+Na]+ 447.08324 195.9
[M-H]- 423.08674 196.6
[M+NH4]+ 442.12784 197.0
[M+K]+ 463.05718 193.1
[M+H-H2O]+ 407.09128 184.1
[M+HCOO]- 469.09222 201.0
[M+CH3COO]- 483.10787 222.1
[M+Na-2H]- 445.06869 192.6
[M]+ 424.09347 189.9
[M]- 424.09457 189.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.