CID 488850

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-(hexylamino)ethyl]amino]-

Structural Information

Molecular Formula
C35H50ClN11O4S
SMILES
CCCCCCNCCNC1=C(C(=NS1)C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NC4=CN(C(=C4)C(=O)NCCCN(C)C)C)C)C)Cl
InChI
InChI=1S/C35H50ClN11O4S/c1-7-8-9-10-12-37-14-15-39-35-29(36)30(43-52-35)34(51)42-25-19-28(47(6)22-25)33(50)41-24-18-27(46(5)21-24)32(49)40-23-17-26(45(4)20-23)31(48)38-13-11-16-44(2)3/h17-22,37,39H,7-16H2,1-6H3,(H,38,48)(H,40,49)(H,41,50)(H,42,51)
InChIKey
LGTDFOQYXHOMSJ-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-(hexylamino)ethylamino]-1,2-thiazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

755.34564 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.35292 263.2
[M+Na]+ 778.33486 273.2
[M-H]- 754.33836 264.1
[M+NH4]+ 773.37946 268.4
[M+K]+ 794.30880 273.2
[M+H-H2O]+ 738.34290 244.6
[M+HCOO]- 800.34384 268.8
[M+CH3COO]- 814.35949 301.4
[M+Na-2H]- 776.32031 276.2
[M]+ 755.34509 302.5
[M]- 755.34619 302.5
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.