CID 6448984

S-((2-cinnamoylamino)phenyl)thiolupine

Structural Information

Molecular Formula
C25H30N2OS
SMILES
C1CCN2CCC[C@H]([C@H]2C1)CSC3=CC=CC=C3NC(=O)/C=C/C4=CC=CC=C4
InChI
InChI=1S/C25H30N2OS/c28-25(16-15-20-9-2-1-3-10-20)26-22-12-4-5-14-24(22)29-19-21-11-8-18-27-17-7-6-13-23(21)27/h1-5,9-10,12,14-16,21,23H,6-8,11,13,17-19H2,(H,26,28)/b16-15+/t21-,23+/m0/s1
InChIKey
NVSXZFKLUNAEBV-YKBCBSFJSA-N
Compound name
(E)-N-[2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]phenyl]-3-phenylprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.2079 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.215176 196.6
[M+Na]+ 429.197118 197.5
[M-H]- 405.200624 202.5
[M+NH4]+ 424.241723 205.9
[M+K]+ 445.171058 189.9
[M+H-H2O]+ 389.205160 185.9
[M+HCOO]- 451.206101 205.6
[M+CH3COO]- 465.221751 202.5
[M+Na-2H]- 427.182566 195.7
[M]+ 406.20735142 190.5
[M]- 406.20844858 190.5
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.