CID 9912992

Avosentan

Structural Information

Molecular Formula
C23H21N5O5S
SMILES
CC1=CN=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=CC=NC=C3)OC)OC4=CC=CC=C4OC
InChI
InChI=1S/C23H21N5O5S/c1-15-8-9-19(25-14-15)34(29,30)28-22-20(33-18-7-5-4-6-17(18)31-2)23(32-3)27-21(26-22)16-10-12-24-13-11-16/h4-14H,1-3H3,(H,26,27,28)
InChIKey
YBWLTKFZAOSWSM-UHFFFAOYSA-N
Compound name
N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

37
References

1646
Patents

479.12634 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.13362 214.1
[M+Na]+ 502.11556 222.5
[M-H]- 478.11906 222.2
[M+NH4]+ 497.16016 215.5
[M+K]+ 518.08950 215.9
[M+H-H2O]+ 462.12360 200.9
[M+HCOO]- 524.12454 227.8
[M+CH3COO]- 538.14019 235.7
[M+Na-2H]- 500.10101 218.7
[M]+ 479.12579 220.2
[M]- 479.12689 220.2
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