CID 137333450

Chmfl-pi3kd-317

Structural Information

Molecular Formula
C21H24ClN5O3S2
SMILES
CC1=CC(=CC=C1)S(=O)(=O)NC2=C(N=CC(=C2)C3=C(N=C(S3)NC(=O)[C@H](C(C)C)N)C)Cl
InChI
InChI=1S/C21H24ClN5O3S2/c1-11(2)17(23)20(28)26-21-25-13(4)18(31-21)14-9-16(19(22)24-10-14)27-32(29,30)15-7-5-6-12(3)8-15/h5-11,17,27H,23H2,1-4H3,(H,25,26,28)/t17-/m0/s1
InChIKey
PIBKKQFQADCDAW-KRWDZBQOSA-N
Compound name
(2S)-2-amino-N-[5-[6-chloro-5-[(3-methylphenyl)sulfonylamino]pyridin-3-yl]-4-methyl-1,3-thiazol-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

493.10092 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.10820 212.6
[M+Na]+ 516.09014 221.6
[M+NH4]+ 511.13474 217.0
[M+K]+ 532.06408 215.5
[M-H]- 492.09364 216.3
[M+Na-2H]- 514.07559 218.0
[M]+ 493.10037 215.8
[M]- 493.10147 215.8
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