CID 9910224

Zibotentan

Structural Information

Molecular Formula
C19H16N6O4S
SMILES
CC1=CN=C(C(=N1)OC)NS(=O)(=O)C2=C(N=CC=C2)C3=CC=C(C=C3)C4=NN=CO4
InChI
InChI=1S/C19H16N6O4S/c1-12-10-21-17(19(23-12)28-2)25-30(26,27)15-4-3-9-20-16(15)13-5-7-14(8-6-13)18-24-22-11-29-18/h3-11H,1-2H3,(H,21,25)
InChIKey
FJHHZXWJVIEFGJ-UHFFFAOYSA-N
Compound name
N-(3-methoxy-5-methylpyrazin-2-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenyl]pyridine-3-sulfonamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

91
References

2447
Patents

424.09537 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.10265 198.6
[M+Na]+ 447.08459 209.1
[M-H]- 423.08809 207.3
[M+NH4]+ 442.12919 202.0
[M+K]+ 463.05853 203.5
[M+H-H2O]+ 407.09263 187.4
[M+HCOO]- 469.09357 212.7
[M+CH3COO]- 483.10922 207.6
[M+Na-2H]- 445.07004 202.4
[M]+ 424.09482 204.1
[M]- 424.09592 204.1
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