CID 66731056

Ptc725

Structural Information

Molecular Formula
C23H18F4N6O2S
SMILES
CCC1=CC2=C(C=C1F)C(=C(N2C3=NC=CC=N3)C4=NC=C(C=C4)S(=O)(=O)N[C@@H](C)C(F)(F)F)C#N
InChI
InChI=1S/C23H18F4N6O2S/c1-3-14-9-20-16(10-18(14)24)17(11-28)21(33(20)22-29-7-4-8-30-22)19-6-5-15(12-31-19)36(34,35)32-13(2)23(25,26)27/h4-10,12-13,32H,3H2,1-2H3/t13-/m0/s1
InChIKey
OBULGMCFXOTNNK-ZDUSSCGKSA-N
Compound name
6-(3-cyano-6-ethyl-5-fluoro-1-pyrimidin-2-ylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

13
Patents

518.1148 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.12208 206.9
[M+Na]+ 541.10402 216.2
[M+NH4]+ 536.14862 205.7
[M+K]+ 557.07796 208.1
[M-H]- 517.10752 197.4
[M+Na-2H]- 539.08947 208.4
[M]+ 518.11425 205.0
[M]- 518.11535 205.0
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