CID 488847

Chembl86848

Structural Information

Molecular Formula
C35H48ClN11O4S
SMILES
CN1C=C(C=C1C(=O)NCCCCN)NC(=O)C2=CC(=CN2C)NC(=O)C3=CC(=CN3C)NC(=O)C4=NSC(=C4Cl)NCCCNC5CCCCC5
InChI
InChI=1S/C35H48ClN11O4S/c1-45-19-23(16-26(45)31(48)39-13-8-7-12-37)41-32(49)27-17-24(20-46(27)2)42-33(50)28-18-25(21-47(28)3)43-34(51)30-29(36)35(52-44-30)40-15-9-14-38-22-10-5-4-6-11-22/h16-22,38,40H,4-15,37H2,1-3H3,(H,39,48)(H,41,49)(H,42,50)(H,43,51)
InChIKey
ASWUUBDQGZUBFI-UHFFFAOYSA-N
Compound name
N-[5-[[5-[[5-(4-aminobutylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-chloro-5-[3-(cyclohexylamino)propylamino]-1,2-thiazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

753.33 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.33728 258.0
[M+Na]+ 776.31922 267.4
[M-H]- 752.32272 257.6
[M+NH4]+ 771.36382 262.7
[M+K]+ 792.29316 270.1
[M+H-H2O]+ 736.32726 238.3
[M+HCOO]- 798.32820 263.2
[M+CH3COO]- 812.34385 265.9
[M+Na-2H]- 774.30467 270.8
[M]+ 753.32945 294.5
[M]- 753.33055 294.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.