CID 6480222

Chembl177335

Structural Information

Molecular Formula
C18H17NO9S
SMILES
COC1=CC(=CC(=C1OC)/C=C/C(=O)O)S(=O)(=O)NC2=CC(=C(C=C2)C(=O)O)O
InChI
InChI=1S/C18H17NO9S/c1-27-15-9-12(7-10(17(15)28-2)3-6-16(21)22)29(25,26)19-11-4-5-13(18(23)24)14(20)8-11/h3-9,19-20H,1-2H3,(H,21,22)(H,23,24)/b6-3+
InChIKey
DDADCKODBROBHB-ZZXKWVIFSA-N
Compound name
4-[[3-[(E)-2-carboxyethenyl]-4,5-dimethoxyphenyl]sulfonylamino]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

423.0624 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.06968 190.5
[M+Na]+ 446.05162 195.8
[M-H]- 422.05512 193.3
[M+NH4]+ 441.09622 197.8
[M+K]+ 462.02556 192.8
[M+H-H2O]+ 406.05966 182.5
[M+HCOO]- 468.06060 203.4
[M+CH3COO]- 482.07625 220.0
[M+Na-2H]- 444.03707 190.4
[M]+ 423.06185 196.1
[M]- 423.06295 196.1
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

patents stripe