CID 488842

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-(1-piperidinyl)-

Structural Information

Molecular Formula
C32H41ClN10O4S
SMILES
CN1C=C(C=C1C(=O)NCCCN(C)C)NC(=O)C2=CC(=CN2C)NC(=O)C3=CC(=CN3C)NC(=O)C4=NSC(=C4Cl)N5CCCCC5
InChI
InChI=1S/C32H41ClN10O4S/c1-39(2)11-9-10-34-28(44)23-14-20(17-40(23)3)35-29(45)24-15-21(18-41(24)4)36-30(46)25-16-22(19-42(25)5)37-31(47)27-26(33)32(48-38-27)43-12-7-6-8-13-43/h14-19H,6-13H2,1-5H3,(H,34,44)(H,35,45)(H,36,46)(H,37,47)
InChIKey
YSYPYJGDAFIOCM-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-piperidin-1-yl-1,2-thiazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

696.27216 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.27944 256.3
[M+Na]+ 719.26138 258.1
[M-H]- 695.26488 271.7
[M+NH4]+ 714.30598 256.9
[M+K]+ 735.23532 256.1
[M+H-H2O]+ 679.26942 247.8
[M+HCOO]- 741.27036 268.3
[M+CH3COO]- 755.28601 284.4
[M+Na-2H]- 717.24683 245.4
[M]+ 696.27161 265.4
[M]- 696.27271 265.4
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.