CID 18376177

Taprenepag

Structural Information

Molecular Formula
C24H22N4O5S
SMILES
C1=CC(=CC(=C1)OCC(=O)O)CN(CC2=CC=C(C=C2)N3C=CC=N3)S(=O)(=O)C4=CN=CC=C4
InChI
InChI=1S/C24H22N4O5S/c29-24(30)18-33-22-5-1-4-20(14-22)17-27(34(31,32)23-6-2-11-25-15-23)16-19-7-9-21(10-8-19)28-13-3-12-26-28/h1-15H,16-18H2,(H,29,30)
InChIKey
MFFBXYNKZHTCEY-UHFFFAOYSA-N
Compound name
2-[3-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

59
Patents

478.1311 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.13838 210.0
[M+Na]+ 501.12032 215.1
[M-H]- 477.12382 219.1
[M+NH4]+ 496.16492 214.0
[M+K]+ 517.09426 210.2
[M+H-H2O]+ 461.12836 198.6
[M+HCOO]- 523.12930 224.3
[M+CH3COO]- 537.14495 232.6
[M+Na-2H]- 499.10577 211.9
[M]+ 478.13055 214.6
[M]- 478.13165 214.6
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