CID 457634

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

Structural Information

Molecular Formula
C25H20N2O6S
SMILES
CCOC(=O)C1=CC=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)NC3=CC(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C25H20N2O6S/c1-2-33-25(30)16-7-9-18(10-8-16)27-34(31,32)19-13-11-17(12-14-19)26-22-15-23(28)20-5-3-4-6-21(20)24(22)29/h3-15,26-27H,2H2,1H3
InChIKey
WAUUYXIRPAKXNP-UHFFFAOYSA-N
Compound name
ethyl 4-[[4-[(1,4-dioxonaphthalen-2-yl)amino]phenyl]sulfonylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

476.10422 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.11150 209.7
[M+Na]+ 499.09344 215.4
[M-H]- 475.09694 219.6
[M+NH4]+ 494.13804 217.1
[M+K]+ 515.06738 210.5
[M+H-H2O]+ 459.10148 199.3
[M+HCOO]- 521.10242 225.8
[M+CH3COO]- 535.11807 238.9
[M+Na-2H]- 497.07889 213.5
[M]+ 476.10367 213.5
[M]- 476.10477 213.5
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.