CID 488858

Chembl87605

Structural Information

Molecular Formula
C37H50ClN11O5S
SMILES
CN1C=C(C=C1C(=O)NCCN2CCOCC2)NC(=O)C3=CC(=CN3C)NC(=O)C4=CC(=CN4C)NC(=O)C5=NSC(=C5Cl)NCCCNC6CCCCC6
InChI
InChI=1S/C37H50ClN11O5S/c1-46-21-25(18-28(46)33(50)40-12-13-49-14-16-54-17-15-49)42-34(51)29-19-26(22-47(29)2)43-35(52)30-20-27(23-48(30)3)44-36(53)32-31(38)37(55-45-32)41-11-7-10-39-24-8-5-4-6-9-24/h18-24,39,41H,4-17H2,1-3H3,(H,40,50)(H,42,51)(H,43,52)(H,44,53)
InChIKey
UAUNUVYILMKWDD-UHFFFAOYSA-N
Compound name
4-chloro-5-[3-(cyclohexylamino)propylamino]-N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-1,2-thiazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

795.3406 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 796.34788 255.2
[M+Na]+ 818.32982 263.2
[M-H]- 794.33332 253.3
[M+NH4]+ 813.37442 259.0
[M+K]+ 834.30376 265.7
[M+H-H2O]+ 778.33786 236.3
[M+HCOO]- 840.33880 259.6
[M+CH3COO]- 854.35445 262.5
[M+Na-2H]- 816.31527 265.7
[M]+ 795.34005 288.5
[M]- 795.34115 288.5
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.