CID 2063898

2-[(4-cyano-3-{[2-(2-naphthylamino)-2-oxoethyl]sulfanyl}-5-isothiazolyl)sulfanyl]-n-(2-naphthyl)acetamide

Structural Information

Molecular Formula
C28H20N4O2S3
SMILES
C1=CC=C2C=C(C=CC2=C1)NC(=O)CSC3=C(C(=NS3)SCC(=O)NC4=CC5=CC=CC=C5C=C4)C#N
InChI
InChI=1S/C28H20N4O2S3/c29-15-24-27(35-16-25(33)30-22-11-9-18-5-1-3-7-20(18)13-22)32-37-28(24)36-17-26(34)31-23-12-10-19-6-2-4-8-21(19)14-23/h1-14H,16-17H2,(H,30,33)(H,31,34)
InChIKey
NTJWMELICQKBCZ-UHFFFAOYSA-N
Compound name
2-[[4-cyano-3-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2-thiazol-5-yl]sulfanyl]-N-naphthalen-2-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.0748 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.08208 238.5
[M+Na]+ 563.06402 249.0
[M-H]- 539.06752 244.7
[M+NH4]+ 558.10862 245.2
[M+K]+ 579.03796 237.2
[M+H-H2O]+ 523.07206 225.2
[M+HCOO]- 585.07300 241.9
[M+CH3COO]- 599.08865 242.6
[M+Na-2H]- 561.04947 239.9
[M]+ 540.07425 237.7
[M]- 540.07535 237.7
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.