CID 488859

Chembl88042

Structural Information

Molecular Formula
C32H42ClN11O5S
SMILES
CN1C=C(C=C1C(=O)NCCN2CCOCC2)NC(=O)C3=CC(=CN3C)NC(=O)C4=CC(=CN4C)NC(=O)C5=NSC(=C5Cl)NCCCCN
InChI
InChI=1S/C32H42ClN11O5S/c1-41-17-20(14-23(41)28(45)35-8-9-44-10-12-49-13-11-44)37-29(46)24-15-21(18-42(24)2)38-30(47)25-16-22(19-43(25)3)39-31(48)27-26(33)32(50-40-27)36-7-5-4-6-34/h14-19,36H,4-13,34H2,1-3H3,(H,35,45)(H,37,46)(H,38,47)(H,39,48)
InChIKey
UWOMVFBOGNCHGQ-UHFFFAOYSA-N
Compound name
5-(4-aminobutylamino)-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]-1,2-thiazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

727.27795 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.28523 248.6
[M+Na]+ 750.26717 256.8
[M-H]- 726.27067 246.6
[M+NH4]+ 745.31177 252.5
[M+K]+ 766.24111 259.1
[M+H-H2O]+ 710.27521 230.7
[M+HCOO]- 772.27615 253.2
[M+CH3COO]- 786.29180 256.2
[M+Na-2H]- 748.25262 257.6
[M]+ 727.27740 281.9
[M]- 727.27850 281.9
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.