CID 488854

3-isothiazolecarboxamide, 4-chloro-n-[5-[[[5-[[[5-[[[3-(cyclohexylamino)propyl]amino]carbonyl]-1-methyl-1h-pyrrol-3-yl]amino]carbonyl]-1-methyl-1h-pyrrol-3-yl]amino]carbonyl]-1-methyl-1h-pyrrol-3-yl]-5-(1-piperidinyl)-

Structural Information

Molecular Formula
C36H47ClN10O4S
SMILES
CN1C=C(C=C1C(=O)NCCCNC2CCCCC2)NC(=O)C3=CC(=CN3C)NC(=O)C4=CC(=CN4C)NC(=O)C5=NSC(=C5Cl)N6CCCCC6
InChI
InChI=1S/C36H47ClN10O4S/c1-44-20-24(17-27(44)32(48)39-14-10-13-38-23-11-6-4-7-12-23)40-33(49)28-18-25(21-45(28)2)41-34(50)29-19-26(22-46(29)3)42-35(51)31-30(37)36(52-43-31)47-15-8-5-9-16-47/h17-23,38H,4-16H2,1-3H3,(H,39,48)(H,40,49)(H,41,50)(H,42,51)
InChIKey
BYLVLJVYXXSJRC-UHFFFAOYSA-N
Compound name
4-chloro-N-[5-[[5-[[5-[3-(cyclohexylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-piperidin-1-yl-1,2-thiazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

750.3191 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.32638 257.7
[M+Na]+ 773.30832 256.2
[M-H]- 749.31182 273.1
[M+NH4]+ 768.35292 255.0
[M+K]+ 789.28226 253.3
[M+H-H2O]+ 733.31636 248.9
[M+HCOO]- 795.31730 265.5
[M+CH3COO]- 809.33295 259.9
[M+Na-2H]- 771.29377 251.8
[M]+ 750.31855 276.6
[M]- 750.31965 276.6
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.