CID 457630

Ethyl 4-[({4-[(1,4-dioxo(2-naphthyl))amino]phenyl}sulfonyl)amino]-2-hydroxybenzoate

Structural Information

Molecular Formula
C25H20N2O7S
SMILES
CCOC(=O)C1=C(C=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)NC3=CC(=O)C4=CC=CC=C4C3=O)O
InChI
InChI=1S/C25H20N2O7S/c1-2-34-25(31)20-12-9-16(13-22(20)28)27-35(32,33)17-10-7-15(8-11-17)26-21-14-23(29)18-5-3-4-6-19(18)24(21)30/h3-14,26-28H,2H2,1H3
InChIKey
WLSACSGWGJFCDS-UHFFFAOYSA-N
Compound name
ethyl 4-[[4-[(1,4-dioxonaphthalen-2-yl)amino]phenyl]sulfonylamino]-2-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

492.09912 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.10640 211.8
[M+Na]+ 515.08834 217.3
[M-H]- 491.09184 220.6
[M+NH4]+ 510.13294 218.0
[M+K]+ 531.06228 212.9
[M+H-H2O]+ 475.09638 201.7
[M+HCOO]- 537.09732 226.5
[M+CH3COO]- 551.11297 240.7
[M+Na-2H]- 513.07379 215.2
[M]+ 492.09857 215.8
[M]- 492.09967 215.8
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.