CID 3055089

Benzoic acid, 3-amino-5-(aminosulfonyl)-4-(2-(3,4-dimethoxyphenyl)ethyl)-

Structural Information

Molecular Formula
C17H20N2O6S
SMILES
COC1=C(C=C(C=C1)CCC2=C(C=C(C=C2S(=O)(=O)N)C(=O)O)N)OC
InChI
InChI=1S/C17H20N2O6S/c1-24-14-6-4-10(7-15(14)25-2)3-5-12-13(18)8-11(17(20)21)9-16(12)26(19,22)23/h4,6-9H,3,5,18H2,1-2H3,(H,20,21)(H2,19,22,23)
InChIKey
OHAYZVMZWCYAKY-UHFFFAOYSA-N
Compound name
3-amino-4-[2-(3,4-dimethoxyphenyl)ethyl]-5-sulfamoylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.10422 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.111496 185.7
[M+Na]+ 403.093438 192.4
[M-H]- 379.096944 190.4
[M+NH4]+ 398.138043 196.0
[M+K]+ 419.067378 188.6
[M+H-H2O]+ 363.101480 177.5
[M+HCOO]- 425.102421 201.7
[M+CH3COO]- 439.118071 219.8
[M+Na-2H]- 401.078886 185.2
[M]+ 380.10367142 189.7
[M]- 380.10476858 189.7
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.