CID 124106089

Glpg2451

Structural Information

Molecular Formula
C16H16F3N3O5S
SMILES
C[C@@H](CNC(=O)C1=C(C=C(C=N1)S(=O)(=O)C2=CC=C(C=C2)OC(F)(F)F)N)O
InChI
InChI=1S/C16H16F3N3O5S/c1-9(23)7-22-15(24)14-13(20)6-12(8-21-14)28(25,26)11-4-2-10(3-5-11)27-16(17,18)19/h2-6,8-9,23H,7,20H2,1H3,(H,22,24)/t9-/m0/s1
InChIKey
UMOGNCVNHXWFIX-VIFPVBQESA-N
Compound name
3-amino-N-[(2S)-2-hydroxypropyl]-5-[4-(trifluoromethoxy)phenyl]sulfonylpyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

395
Patents

419.07626 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.08354 187.8
[M+Na]+ 442.06548 192.7
[M+NH4]+ 437.11008 188.8
[M+K]+ 458.03942 189.9
[M-H]- 418.06898 183.4
[M+Na-2H]- 440.05093 189.8
[M]+ 419.07571 186.9
[M]- 419.07681 186.9
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