CID 9852519

Avatrombopag

Structural Information

Molecular Formula
C29H34Cl2N6O3S2
SMILES
C1CCC(CC1)N2CCN(CC2)C3=C(N=C(S3)NC(=O)C4=CC(=C(N=C4)N5CCC(CC5)C(=O)O)Cl)C6=CC(=CS6)Cl
InChI
InChI=1S/C29H34Cl2N6O3S2/c30-20-15-23(41-17-20)24-27(37-12-10-35(11-13-37)21-4-2-1-3-5-21)42-29(33-24)34-26(38)19-14-22(31)25(32-16-19)36-8-6-18(7-9-36)28(39)40/h14-18,21H,1-13H2,(H,39,40)(H,33,34,38)
InChIKey
OFZJKCQENFPZBH-UHFFFAOYSA-N
Compound name
1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]pyridin-2-yl]piperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

97
References

387
Patents

648.15106 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.15834 233.0
[M+Na]+ 671.14028 244.1
[M+NH4]+ 666.18488 238.1
[M+K]+ 687.11422 237.5
[M-H]- 647.14378 240.3
[M+Na-2H]- 669.12573 239.9
[M]+ 648.15051 237.7
[M]- 648.15161 237.7
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