CID 3059454

76557-35-2

Structural Information

Molecular Formula
C25H24N2O5S2
SMILES
CCC1=CC=C(N1S(=O)(=O)C2=CC(=CC(=C2OC3=CC=CC=C3)NCC4=CSC=C4)C(=O)O)C
InChI
InChI=1S/C25H24N2O5S2/c1-3-20-10-9-17(2)27(20)34(30,31)23-14-19(25(28)29)13-22(26-15-18-11-12-33-16-18)24(23)32-21-7-5-4-6-8-21/h4-14,16,26H,3,15H2,1-2H3,(H,28,29)
InChIKey
IVKSXMJDKDLQHC-UHFFFAOYSA-N
Compound name
3-(2-ethyl-5-methylpyrrol-1-yl)sulfonyl-4-phenoxy-5-(thiophen-3-ylmethylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.11267 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.11995 218.8
[M+Na]+ 519.10189 227.2
[M-H]- 495.10539 230.5
[M+NH4]+ 514.14649 228.0
[M+K]+ 535.07583 220.7
[M+H-H2O]+ 479.10993 211.7
[M+HCOO]- 541.11087 232.3
[M+CH3COO]- 555.12652 234.1
[M+Na-2H]- 517.08734 216.3
[M]+ 496.11212 226.9
[M]- 496.11322 226.9
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.