CID 9890801

Evatanepag

Structural Information

Molecular Formula
C25H28N2O5S
SMILES
CC(C)(C)C1=CC=C(C=C1)CN(CC2=CC(=CC=C2)OCC(=O)O)S(=O)(=O)C3=CN=CC=C3
InChI
InChI=1S/C25H28N2O5S/c1-25(2,3)21-11-9-19(10-12-21)16-27(33(30,31)23-8-5-13-26-15-23)17-20-6-4-7-22(14-20)32-18-24(28)29/h4-15H,16-18H2,1-3H3,(H,28,29)
InChIKey
WOHRHWDYFNWPNG-UHFFFAOYSA-N
Compound name
2-[3-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

12
References

289
Patents

468.1719 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.17918 211.9
[M+Na]+ 491.16112 215.7
[M-H]- 467.16462 219.5
[M+NH4]+ 486.20572 217.7
[M+K]+ 507.13506 211.7
[M+H-H2O]+ 451.16916 201.4
[M+HCOO]- 513.17010 224.7
[M+CH3COO]- 527.18575 234.1
[M+Na-2H]- 489.14657 214.4
[M]+ 468.17135 217.1
[M]- 468.17245 217.1
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

patents stripe