CID 488851

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-[(4-pyridinylmethyl)amino]-

Structural Information

Molecular Formula
C33H38ClN11O4S
SMILES
CN1C=C(C=C1C(=O)NCCCN(C)C)NC(=O)C2=CC(=CN2C)NC(=O)C3=CC(=CN3C)NC(=O)C4=NSC(=C4Cl)NCC5=CC=NC=C5
InChI
InChI=1S/C33H38ClN11O4S/c1-42(2)12-6-9-36-29(46)24-13-21(17-43(24)3)38-30(47)25-14-22(18-44(25)4)39-31(48)26-15-23(19-45(26)5)40-32(49)28-27(34)33(50-41-28)37-16-20-7-10-35-11-8-20/h7-8,10-11,13-15,17-19,37H,6,9,12,16H2,1-5H3,(H,36,46)(H,38,47)(H,39,48)(H,40,49)
InChIKey
MPRWMCFTRACUKV-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-(pyridin-4-ylmethylamino)-1,2-thiazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

719.2518 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.25908 245.6
[M+Na]+ 742.24102 256.9
[M-H]- 718.24452 246.2
[M+NH4]+ 737.28562 251.1
[M+K]+ 758.21496 254.7
[M+H-H2O]+ 702.24906 250.9
[M+HCOO]- 764.25000 251.8
[M+CH3COO]- 778.26565 290.2
[M+Na-2H]- 740.22647 254.8
[M]+ 719.25125 286.8
[M]- 719.25235 286.8
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.