CID 488840

Chembl86328

Structural Information

Molecular Formula
C34H48ClN11O4S
SMILES
CN1C=C(C=C1C(=O)NCCCN(C)C)NC(=O)C2=CC(=CN2C)NC(=O)C3=CC(=CN3C)NC(=O)C4=NSC(=C4Cl)NCCCCCCCN
InChI
InChI=1S/C34H48ClN11O4S/c1-43(2)15-11-14-37-30(47)25-16-22(19-44(25)3)39-31(48)26-17-23(20-45(26)4)40-32(49)27-18-24(21-46(27)5)41-33(50)29-28(35)34(51-42-29)38-13-10-8-6-7-9-12-36/h16-21,38H,6-15,36H2,1-5H3,(H,37,47)(H,39,48)(H,40,49)(H,41,50)
InChIKey
OOTULQGFFRXLJV-UHFFFAOYSA-N
Compound name
5-(7-aminoheptylamino)-4-chloro-N-[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1,2-thiazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

741.33 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.33728 261.2
[M+Na]+ 764.31922 271.0
[M-H]- 740.32272 261.9
[M+NH4]+ 759.36382 266.3
[M+K]+ 780.29316 271.6
[M+H-H2O]+ 724.32726 242.5
[M+HCOO]- 786.32820 266.7
[M+CH3COO]- 800.34385 298.7
[M+Na-2H]- 762.30467 274.0
[M]+ 741.32945 300.5
[M]- 741.33055 300.5
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.