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]+ 407.21518 197.2
[M+Na]+ 429.19712 209.2
[M+NH4]+ 424.24172 205.9
[M+K]+ 445.17106 197.3
[M-H]- 405.20062 204.3
[M+Na-2H]- 427.18257 204.9
[M]+ 406.20735 201.3
[M]- 406.20845 201.3
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.