CID 488837

3-isothiazolecarboxamide, 4-chloro-5-[[3-(dimethylamino)propyl]amino]-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]-

Structural Information

Molecular Formula
C32H44ClN11O4S
SMILES
CN1C=C(C=C1C(=O)NCCCN(C)C)NC(=O)C2=CC(=CN2C)NC(=O)C3=CC(=CN3C)NC(=O)C4=NSC(=C4Cl)NCCCN(C)C
InChI
InChI=1S/C32H44ClN11O4S/c1-40(2)12-8-10-34-28(45)23-14-20(17-42(23)5)36-29(46)24-15-21(18-43(24)6)37-30(47)25-16-22(19-44(25)7)38-31(48)27-26(33)32(49-39-27)35-11-9-13-41(3)4/h14-19,35H,8-13H2,1-7H3,(H,34,45)(H,36,46)(H,37,47)(H,38,48)
InChIKey
WBBZMVONIZDKNS-UHFFFAOYSA-N
Compound name
4-chloro-5-[3-(dimethylamino)propylamino]-N-[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1,2-thiazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

713.2987 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.30598 253.5
[M+Na]+ 736.28792 263.6
[M-H]- 712.29142 255.4
[M+NH4]+ 731.33252 259.2
[M+K]+ 752.26186 263.2
[M+H-H2O]+ 696.29596 235.2
[M+HCOO]- 758.29690 259.7
[M+CH3COO]- 772.31255 296.4
[M+Na-2H]- 734.27337 267.4
[M]+ 713.29815 295.4
[M]- 713.29925 295.4
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.