CID 488844

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

Structural Information

Molecular Formula
C34H47ClN12O4S
SMILES
CN1C=C(C=C1C(=O)NCCCCN(C)C)NC(=O)C2=CC(=CN2C)NC(=O)C3=CC(=CN3C)NC(=O)C4=NSC(=C4Cl)NCCN5CCNCC5
InChI
InChI=1S/C34H47ClN12O4S/c1-43(2)12-7-6-8-37-30(48)25-16-22(19-44(25)3)39-31(49)26-17-23(20-45(26)4)40-32(50)27-18-24(21-46(27)5)41-33(51)29-28(35)34(52-42-29)38-11-15-47-13-9-36-10-14-47/h16-21,36,38H,6-15H2,1-5H3,(H,37,48)(H,39,49)(H,40,50)(H,41,51)
InChIKey
VMIXCZHOLYLFOR-UHFFFAOYSA-N
Compound name
4-chloro-N-[5-[[5-[[5-[4-(dimethylamino)butylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-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

754.32526 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.33254 250.1
[M+Na]+ 777.31448 259.1
[M-H]- 753.31798 247.5
[M+NH4]+ 772.35908 253.8
[M+K]+ 793.28842 257.9
[M+H-H2O]+ 737.32252 229.9
[M+HCOO]- 799.32346 254.5
[M+CH3COO]- 813.33911 257.4
[M+Na-2H]- 775.29993 257.1
[M]+ 754.32471 285.3
[M]- 754.32581 285.3
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.