CID 488862

Chembl263970

Structural Information

Molecular Formula
C33H41ClN10O5S
SMILES
CN1C=C(C=C1C(=O)NCCN2CCOCC2)NC(=O)C3=CC(=CN3C)NC(=O)C4=CC(=CN4C)NC(=O)C5=NSC(=C5Cl)N6CCCCC6
InChI
InChI=1S/C33H41ClN10O5S/c1-40-18-21(15-24(40)29(45)35-7-10-43-11-13-49-14-12-43)36-30(46)25-16-22(19-41(25)2)37-31(47)26-17-23(20-42(26)3)38-32(48)28-27(34)33(50-39-28)44-8-5-4-6-9-44/h15-20H,4-14H2,1-3H3,(H,35,45)(H,36,46)(H,37,47)(H,38,48)
InChIKey
XXALZQWNFIIRIY-UHFFFAOYSA-N
Compound name
4-chloro-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]-5-piperidin-1-yl-1,2-thiazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

724.2671 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.27438 252.7
[M+Na]+ 747.25632 240.9
[M-H]- 723.25982 229.3
[M+NH4]+ 742.30092 248.8
[M+K]+ 763.23026 251.6
[M+H-H2O]+ 707.26436 244.6
[M+HCOO]- 769.26530 236.9
[M+CH3COO]- 783.28095 240.4
[M+Na-2H]- 745.24177 236.7
[M]+ 724.26655 261.9
[M]- 724.26765 261.9
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.