PubChemLite - Bms-509744 (C32H41N5O4S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1SC2=CN=C(S2)NC(=O)C3=CC=C(C=C3)CNC(C)C(C)(C)C)C(=O)N4CCN(CC4)C(=O)C)OC

InChI

InChI=1S/C32H41N5O4S2/c1-20-16-26(41-7)25(30(40)37-14-12-36(13-15-37)22(3)38)17-27(20)42-28-19-34-31(43-28)35-29(39)24-10-8-23(9-11-24)18-33-21(2)32(4,5)6/h8-11,16-17,19,21,33H,12-15,18H2,1-7H3,(H,34,35,39)

InChIKey

ZHXNIYGJAOPMSO-UHFFFAOYSA-N

Compound name

N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[(3,3-dimethylbutan-2-ylamino)methyl]benzamide

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]+	624.26728	242.2
[M+Na]+	646.24922	249.4
[M+NH4]+	641.29382	244.9
[M+K]+	662.22316	243.9
[M-H]-	622.25272	246.4
[M+Na-2H]-	644.23467	247.2
[M]+	623.25945	245.0
[M]-	623.26055	245.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

624.26728

242.2

[M+Na]+

646.24922

249.4

[M+NH4]+

641.29382

244.9

[M+K]+

662.22316

243.9

[M-H]-

622.25272

246.4

[M+Na-2H]-

644.23467

247.2

[M]+

623.25945

245.0

[M]-

623.26055

245.0

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

Bms-509744

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe