CID 5272198

4-[[1-(4-carboxyanilino)-2-dibenzothiophen-2-yl-2-oxo-ethyl]amino]benzoic acid

Structural Information

Molecular Formula
C28H20N2O5S
SMILES
C1=CC=C2C(=C1)C3=C(S2)C=CC(=C3)C(=O)C(NC4=CC=C(C=C4)C(=O)O)NC5=CC=C(C=C5)C(=O)O
InChI
InChI=1S/C28H20N2O5S/c31-25(18-9-14-24-22(15-18)21-3-1-2-4-23(21)36-24)26(29-19-10-5-16(6-11-19)27(32)33)30-20-12-7-17(8-13-20)28(34)35/h1-15,26,29-30H,(H,32,33)(H,34,35)
InChIKey
TUHCQPWKQPDBRT-UHFFFAOYSA-N
Compound name
4-[[1-(4-carboxyanilino)-2-dibenzothiophen-2-yl-2-oxoethyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

496.10928 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.11656 211.9
[M+Na]+ 519.09850 215.9
[M-H]- 495.10200 220.6
[M+NH4]+ 514.14310 219.7
[M+K]+ 535.07244 210.9
[M+H-H2O]+ 479.10654 203.7
[M+HCOO]- 541.10748 225.6
[M+CH3COO]- 555.12313 218.8
[M+Na-2H]- 517.08395 213.0
[M]+ 496.10873 214.8
[M]- 496.10983 214.8
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.