CID 488856

3-isothiazolecarboxamide, 4-chloro-n-[1-methyl-5-[[[1-methyl-5-[[[1-methyl-5-[[[2-(1-piperazinyl)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
C34H46ClN13O4S
SMILES
CN1C=C(C=C1C(=O)NCCN2CCNCC2)NC(=O)C3=CC(=CN3C)NC(=O)C4=CC(=CN4C)NC(=O)C5=NSC(=C5Cl)NCCN6CCNCC6
InChI
InChI=1S/C34H46ClN13O4S/c1-44-19-22(16-25(44)30(49)38-8-14-47-10-4-36-5-11-47)40-31(50)26-17-23(20-45(26)2)41-32(51)27-18-24(21-46(27)3)42-33(52)29-28(35)34(53-43-29)39-9-15-48-12-6-37-7-13-48/h16-21,36-37,39H,4-15H2,1-3H3,(H,38,49)(H,40,50)(H,41,51)(H,42,52)
InChIKey
QEXYTASWUIFDLZ-UHFFFAOYSA-N
Compound name
4-chloro-N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-piperazin-1-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

767.3205 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.32778 238.4
[M+Na]+ 790.30972 246.4
[M-H]- 766.31322 231.4
[M+NH4]+ 785.35432 240.3
[M+K]+ 806.28366 244.6
[M+H-H2O]+ 750.31776 217.0
[M+HCOO]- 812.31870 241.2
[M+CH3COO]- 826.33435 244.5
[M+Na-2H]- 788.29517 238.8
[M]+ 767.31995 267.1
[M]- 767.32105 267.1
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.