PubChemLite - K-604 (C23H30N6OS3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=N1)SC)NC(=O)CN2CCN(CC2)CCSC3=NC4=CC=CC=C4N3)SC

InChI

InChI=1S/C23H30N6OS3/c1-16-14-19(31-2)21(22(24-16)32-3)27-20(30)15-29-10-8-28(9-11-29)12-13-33-23-25-17-6-4-5-7-18(17)26-23/h4-7,14H,8-13,15H2,1-3H3,(H,25,26)(H,27,30)

InChIKey

VGGMTOYKEDKFLN-UHFFFAOYSA-N

Compound name

2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide

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]+	503.17162	205.7
[M+Na]+	525.15356	217.1
[M+NH4]+	520.19816	211.6
[M+K]+	541.12750	206.4
[M-H]-	501.15706	209.7
[M+Na-2H]-	523.13901	210.4
[M]+	502.16379	209.7
[M]-	502.16489	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.17162

205.7

[M+Na]+

525.15356

217.1

[M+NH4]+

520.19816

211.6

[M+K]+

541.12750

206.4

[M-H]-

501.15706

209.7

[M+Na-2H]-

523.13901

210.4

[M]+

502.16379

209.7

[M]-

502.16489

209.7

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

K-604

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe