CID 2220346

Brn 5778592

Structural Information

Molecular Formula
C26H26N2O3S
SMILES
CCOC(=O)C1=C(SC2=C1C3CCN2CC3)NC(=O)C(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C26H26N2O3S/c1-2-31-26(30)22-21-19-13-15-28(16-14-19)25(21)32-24(22)27-23(29)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-20H,2,13-16H2,1H3,(H,27,29)
InChIKey
OSBTTWWJGOGMCX-UHFFFAOYSA-N
Compound name
ethyl 4-[(2,2-diphenylacetyl)amino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.1664 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.17368 194.7
[M+Na]+ 469.15562 205.5
[M+NH4]+ 464.20022 204.0
[M+K]+ 485.12956 197.8
[M-H]- 445.15912 197.8
[M+Na-2H]- 467.14107 197.1
[M]+ 446.16585 197.5
[M]- 446.16695 197.5
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.