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 204.9
[M+Na]+ 563.06402 217.3
[M+NH4]+ 558.10862 209.6
[M+K]+ 579.03796 203.0
[M-H]- 539.06752 205.1
[M+Na-2H]- 561.04947 211.4
[M]+ 540.07425 207.3
[M]- 540.07535 207.3
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.