CID 135565248

Opigolix

Structural Information

Molecular Formula
C25H19F3N4O5S
SMILES
C[C@H](/C(=N/S(=O)(=O)C1=C(C=CC(=C1)/C(=C(\C2=NC3=CC=CC=C3N2)/C(=O)C4=C(C=CC(=C4)F)F)/O)F)/N)O
InChI
InChI=1S/C25H19F3N4O5S/c1-12(33)24(29)32-38(36,37)20-10-13(6-8-17(20)28)22(34)21(23(35)15-11-14(26)7-9-16(15)27)25-30-18-4-2-3-5-19(18)31-25/h2-12,33-34H,1H3,(H2,29,32)(H,30,31)/b22-21+/t12-/m1/s1
InChIKey
QLLWADSMMMNRDJ-AFRFTAIISA-N
Compound name
(2R)-N'-[5-[(Z)-2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyl-2-hydroxypropanimidamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

12
Patents

544.10284 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.11012 211.6
[M+Na]+ 567.09206 217.3
[M+NH4]+ 562.13666 211.6
[M+K]+ 583.06600 216.0
[M-H]- 543.09556 208.8
[M+Na-2H]- 565.07751 214.2
[M]+ 544.10229 211.2
[M]- 544.10339 211.2
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