PubChemLite - Chembl382362 (C33H43N5O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1C)C(=O)N2CCN(CC2)C(=O)C)CSC3=CN=C(S3)NC(=O)C4=CC=C(C=C4)CNC(C)C(C)(C)C

InChI

InChI=1S/C33H43N5O3S2/c1-21-16-26(17-28(22(21)2)31(41)38-14-12-37(13-15-38)24(4)39)20-42-29-19-35-32(43-29)36-30(40)27-10-8-25(9-11-27)18-34-23(3)33(5,6)7/h8-11,16-17,19,23,34H,12-15,18,20H2,1-7H3,(H,35,36,40)

InChIKey

DQPJVNQWPBLBAB-UHFFFAOYSA-N

Compound name

N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-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]+	622.28804	246.6
[M+Na]+	644.26998	247.2
[M-H]-	620.27348	253.6
[M+NH4]+	639.31458	246.2
[M+K]+	660.24392	240.5
[M+H-H2O]+	604.27802	237.0
[M+HCOO]-	666.27896	247.7
[M+CH3COO]-	680.29461	267.1
[M+Na-2H]-	642.25543	239.2
[M]+	621.28021	248.7
[M]-	621.28131	248.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

622.28804

246.6

[M+Na]+

644.26998

247.2

[M-H]-

620.27348

253.6

[M+NH4]+

639.31458

246.2

[M+K]+

660.24392

240.5

[M+H-H2O]+

604.27802

237.0

[M+HCOO]-

666.27896

247.7

[M+CH3COO]-

680.29461

267.1

[M+Na-2H]-

642.25543

239.2

[M]+

621.28021

248.7

[M]-

621.28131

248.7

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

Chembl382362

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe