CID 3058855

75715-83-2

Structural Information

Molecular Formula
C20H20N2OS
SMILES
C[C@@H]1[C@](N2[C@H]3CCC4=CC=CC=C4[C@@H]3N=C2S1)(C5=CC=CC=C5)O
InChI
InChI=1S/C20H20N2OS/c1-13-20(23,15-8-3-2-4-9-15)22-17-12-11-14-7-5-6-10-16(14)18(17)21-19(22)24-13/h2-10,13,17-18,23H,11-12H2,1H3/t13-,17+,18+,20-/m1/s1
InChIKey
GASCQHZZZZWUTG-VYVMZURQSA-N
Compound name
(1S,10S,12S,13R)-13-methyl-12-phenyl-14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,15-tetraen-12-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.12964 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.13692 177.2
[M+Na]+ 359.11886 190.8
[M+NH4]+ 354.16346 189.2
[M+K]+ 375.09280 181.8
[M-H]- 335.12236 181.9
[M+Na-2H]- 357.10431 183.3
[M]+ 336.12909 181.3
[M]- 336.13019 181.3
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.