CID 488863

3-isothiazolecarboxamide, 4-chloro-n-[1-methyl-5-[[[1-methyl-5-[[[1-methyl-5-[[[2-(4-morpholinyl)ethyl]amino]carbonyl]-1h-pyrrol-3-yl]amino]carbonyl]-1h-pyrrol-3-yl]amino]carbonyl]-1h-pyrrol-3-yl]-5-[[2-(1-piperazinyl)ethyl]amino]-

Structural Information

Molecular Formula
C34H45ClN12O5S
SMILES
CN1C=C(C=C1C(=O)NCCN2CCOCC2)NC(=O)C3=CC(=CN3C)NC(=O)C4=CC(=CN4C)NC(=O)C5=NSC(=C5Cl)NCCN6CCNCC6
InChI
InChI=1S/C34H45ClN12O5S/c1-43-19-22(16-25(43)30(48)37-6-10-47-12-14-52-15-13-47)39-31(49)26-17-23(20-44(26)2)40-32(50)27-18-24(21-45(27)3)41-33(51)29-28(35)34(53-42-29)38-7-11-46-8-4-36-5-9-46/h16-21,36,38H,4-15H2,1-3H3,(H,37,48)(H,39,49)(H,40,50)(H,41,51)
InChIKey
PSZLSFIEVSLTCR-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-(2-piperazin-1-ylethylamino)-1,2-thiazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

768.3045 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.31178 240.5
[M+Na]+ 791.29372 248.0
[M-H]- 767.29722 235.3
[M+NH4]+ 786.33832 243.0
[M+K]+ 807.26766 248.1
[M+H-H2O]+ 751.30176 221.3
[M+HCOO]- 813.30270 243.9
[M+CH3COO]- 827.31835 247.2
[M+Na-2H]- 789.27917 244.2
[M]+ 768.30395 270.0
[M]- 768.30505 270.0
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.