CID 488860

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

Structural Information

Molecular Formula
C33H44ClN11O5S
SMILES
CN1C=C(C=C1C(=O)NCCN2CCOCC2)NC(=O)C3=CC(=CN3C)NC(=O)C4=CC(=CN4C)NC(=O)C5=NSC(=C5Cl)NCCCN(C)C
InChI
InChI=1S/C33H44ClN11O5S/c1-41(2)9-6-7-36-33-27(34)28(40-51-33)32(49)39-23-17-26(44(5)20-23)31(48)38-22-16-25(43(4)19-22)30(47)37-21-15-24(42(3)18-21)29(46)35-8-10-45-11-13-50-14-12-45/h15-20,36H,6-14H2,1-5H3,(H,35,46)(H,37,47)(H,38,48)(H,39,49)
InChIKey
JYGZLFGNXLXHHH-UHFFFAOYSA-N
Compound name
4-chloro-5-[3-(dimethylamino)propylamino]-N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-1,2-thiazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

741.29364 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.30092 249.7
[M+Na]+ 764.28286 258.2
[M-H]- 740.28636 248.9
[M+NH4]+ 759.32746 254.0
[M+K]+ 780.25680 259.0
[M+H-H2O]+ 724.29090 231.9
[M+HCOO]- 786.29184 254.7
[M+CH3COO]- 800.30749 257.7
[M+Na-2H]- 762.26831 259.9
[M]+ 741.29309 285.6
[M]- 741.29419 285.6
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.