CID 488849

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-(1-piperazinyl)-

Structural Information

Molecular Formula
C32H42ClN11O4S
SMILES
CN1C=C(C=C1C(=O)NCCCCN(C)C)NC(=O)C2=CC(=CN2C)NC(=O)C3=CC(=CN3C)NC(=O)C4=NSC(=C4Cl)N5CCNCC5
InChI
InChI=1S/C32H42ClN11O4S/c1-40(2)11-7-6-8-35-28(45)23-14-20(17-41(23)3)36-29(46)24-15-21(18-42(24)4)37-30(47)25-16-22(19-43(25)5)38-31(48)27-26(33)32(49-39-27)44-12-9-34-10-13-44/h14-19,34H,6-13H2,1-5H3,(H,35,45)(H,36,46)(H,37,47)(H,38,48)
InChIKey
YXDDTOBAHXSATM-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-piperazin-1-yl-1,2-thiazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

711.283 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.29028 238.6
[M+Na]+ 734.27222 248.1
[M-H]- 710.27572 236.3
[M+NH4]+ 729.31682 242.4
[M+K]+ 750.24616 245.9
[M+H-H2O]+ 694.28026 246.1
[M+HCOO]- 756.28120 243.4
[M+CH3COO]- 770.29685 284.8
[M+Na-2H]- 732.25767 243.9
[M]+ 711.28245 272.7
[M]- 711.28355 272.7
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.