CID 9892288

K-604

Structural Information

Molecular Formula
C23H30N6OS3
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)-3-pyridinyl]acetamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

8
References

105
Patents

502.16434 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.17162 205.2
[M+Na]+ 525.15356 213.1
[M-H]- 501.15706 206.6
[M+NH4]+ 520.19816 209.2
[M+K]+ 541.12750 202.0
[M+H-H2O]+ 485.16160 198.0
[M+HCOO]- 547.16254 203.8
[M+CH3COO]- 561.17819 210.2
[M+Na-2H]- 523.13901 203.1
[M]+ 502.16379 207.0
[M]- 502.16489 207.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.