CID 488841

3-isothiazolecarboxamide, 4-chloro-n-[5-[[[5-[[[5-[[[3-(dimethylamino)propyl]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
C33H45ClN12O4S
SMILES
CN1C=C(C=C1C(=O)NCCCN(C)C)NC(=O)C2=CC(=CN2C)NC(=O)C3=CC(=CN3C)NC(=O)C4=NSC(=C4Cl)NCCN5CCNCC5
InChI
InChI=1S/C33H45ClN12O4S/c1-42(2)11-6-7-36-29(47)24-15-21(18-43(24)3)38-30(48)25-16-22(19-44(25)4)39-31(49)26-17-23(20-45(26)5)40-32(50)28-27(34)33(51-41-28)37-10-14-46-12-8-35-9-13-46/h15-20,35,37H,6-14H2,1-5H3,(H,36,47)(H,38,48)(H,39,49)(H,40,50)
InChIKey
XQIZIQDZRRZOBZ-UHFFFAOYSA-N
Compound name
4-chloro-N-[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-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

740.3096 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.31688 247.3
[M+Na]+ 763.29882 256.3
[M-H]- 739.30232 244.6
[M+NH4]+ 758.34342 251.0
[M+K]+ 779.27276 255.2
[M+H-H2O]+ 723.30686 227.1
[M+HCOO]- 785.30780 251.7
[M+CH3COO]- 799.32345 254.8
[M+Na-2H]- 761.28427 254.2
[M]+ 740.30905 282.5
[M]- 740.31015 282.5
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.