CID 488846

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

Structural Information

Molecular Formula
C32H43ClN12O4S
SMILES
CN1C=C(C=C1C(=O)NCCCCN)NC(=O)C2=CC(=CN2C)NC(=O)C3=CC(=CN3C)NC(=O)C4=NSC(=C4Cl)NCCN5CCNCC5
InChI
InChI=1S/C32H43ClN12O4S/c1-42-17-20(14-23(42)28(46)36-7-5-4-6-34)38-29(47)24-15-21(18-43(24)2)39-30(48)25-16-22(19-44(25)3)40-31(49)27-26(33)32(50-41-27)37-10-13-45-11-8-35-9-12-45/h14-19,35,37H,4-13,34H2,1-3H3,(H,36,46)(H,38,47)(H,39,48)(H,40,49)
InChIKey
FVFZVAUTCMQQTR-UHFFFAOYSA-N
Compound name
N-[5-[[5-[[5-(4-aminobutylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-chloro-5-(2-piperazin-1-ylethylamino)-1,2-thiazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

726.29395 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.30123 246.0
[M+Na]+ 749.28317 254.8
[M-H]- 725.28667 242.2
[M+NH4]+ 744.32777 249.3
[M+K]+ 765.25711 255.1
[M+H-H2O]+ 709.29121 225.8
[M+HCOO]- 771.29215 250.0
[M+CH3COO]- 785.30780 253.1
[M+Na-2H]- 747.26862 251.7
[M]+ 726.29340 278.6
[M]- 726.29450 278.6
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.