CID 479278

2-(6-aminohexanoylamino)-n-[4-[[4-(methylcarbamoyl)thiazol-2-yl]carbamoyl]thiazol-2-yl]thiazole-4-carboxamide

Structural Information

Molecular Formula
C19H22N8O4S3
SMILES
CNC(=O)C1=CSC(=N1)NC(=O)C2=CSC(=N2)NC(=O)C3=CSC(=N3)NC(=O)CCCCCN
InChI
InChI=1S/C19H22N8O4S3/c1-21-14(29)10-7-33-18(22-10)26-16(31)12-9-34-19(24-12)27-15(30)11-8-32-17(23-11)25-13(28)5-3-2-4-6-20/h7-9H,2-6,20H2,1H3,(H,21,29)(H,22,26,31)(H,23,25,28)(H,24,27,30)
InChIKey
CPPPWPQYWIBEFV-UHFFFAOYSA-N
Compound name
2-(6-aminohexanoylamino)-N-[4-[[4-(methylcarbamoyl)-1,3-thiazol-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

522.0926 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.09988 211.1
[M+Na]+ 545.08182 215.3
[M-H]- 521.08532 217.4
[M+NH4]+ 540.12642 217.6
[M+K]+ 561.05576 209.8
[M+H-H2O]+ 505.08986 203.9
[M+HCOO]- 567.09080 220.9
[M+CH3COO]- 581.10645 245.8
[M+Na-2H]- 543.06727 210.0
[M]+ 522.09205 215.0
[M]- 522.09315 215.0
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.