PubChemLite - Tak-810 (C37H35F2N3O4S)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)C1=CN(C2=C(C1=O)C(=C(S2)C3=CC=C(C=C3)NC(=O)C4(CC4)O)CN(C)CC5=CC=CC=C5)CC6=C(C=CC=C6F)F

InChI

InChI=1S/C37H35F2N3O4S/c1-22(2)32(43)28-21-42(20-26-29(38)10-7-11-30(26)39)35-31(33(28)44)27(19-41(3)18-23-8-5-4-6-9-23)34(47-35)24-12-14-25(15-13-24)40-36(45)37(46)16-17-37/h4-15,21-22,46H,16-20H2,1-3H3,(H,40,45)

InChIKey

NWNSIURBDQNMCZ-UHFFFAOYSA-N

Compound name

N-[4-[3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]-1-hydroxycyclopropane-1-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	656.23888	240.2
[M+Na]+	678.22082	246.4
[M-H]-	654.22432	252.1
[M+NH4]+	673.26542	238.9
[M+K]+	694.19476	240.0
[M+H-H2O]+	638.22886	229.7
[M+HCOO]-	700.22980	252.3
[M+CH3COO]-	714.24545	245.1
[M+Na-2H]-	676.20627	235.7
[M]+	655.23105	248.0
[M]-	655.23215	248.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

656.23888

240.2

[M+Na]+

678.22082

246.4

[M-H]-

654.22432

252.1

[M+NH4]+

673.26542

238.9

[M+K]+

694.19476

240.0

[M+H-H2O]+

638.22886

229.7

[M+HCOO]-

700.22980

252.3

[M+CH3COO]-

714.24545

245.1

[M+Na-2H]-

676.20627

235.7

[M]+

655.23105

248.0

[M]-

655.23215

248.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Tak-810

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe