CID 25235269

Amg-151 free base

Structural Information

Molecular Formula
C20H18N6O3S2
SMILES
CC1=C(C=CC=N1)OC2=C(N=CC(=C2)SC3=CC=CC=N3)NC4=NC(=NS4)[C@@H](CO)O
InChI
InChI=1S/C20H18N6O3S2/c1-12-15(5-4-8-21-12)29-16-9-13(30-17-6-2-3-7-22-17)10-23-19(16)25-20-24-18(26-31-20)14(28)11-27/h2-10,14,27-28H,11H2,1H3,(H,23,24,25,26)/t14-/m1/s1
InChIKey
PCOMIRCNMMNOAP-CQSZACIVSA-N
Compound name
(1S)-1-[5-[[3-(2-methylpyridin-3-yl)oxy-5-pyridin-2-ylsulfanylpyridin-2-yl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

300
Patents

454.0882 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.09548 196.3
[M+Na]+ 477.07742 209.9
[M+NH4]+ 472.12202 201.4
[M+K]+ 493.05136 202.4
[M-H]- 453.08092 201.2
[M+Na-2H]- 475.06287 205.4
[M]+ 454.08765 200.4
[M]- 454.08875 200.4
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