CID 6452120

Thesinine

Structural Information

Molecular Formula
C17H21NO3
SMILES
C1C[C@@H]2[C@@H](CCN2C1)COC(=O)/C=C/C3=CC=C(C=C3)O
InChI
InChI=1S/C17H21NO3/c19-15-6-3-13(4-7-15)5-8-17(20)21-12-14-9-11-18-10-1-2-16(14)18/h3-8,14,16,19H,1-2,9-12H2/b8-5+/t14-,16+/m0/s1
InChIKey
FQVNMXZPGWLUFZ-BNVCYRGBSA-N
Compound name
[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

287.15213 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.159406 169.9
[M+Na]+ 310.141348 174.8
[M-H]- 286.144854 174.1
[M+NH4]+ 305.185953 187.7
[M+K]+ 326.115288 170.6
[M+H-H2O]+ 270.149390 162.9
[M+HCOO]- 332.150331 187.5
[M+CH3COO]- 346.165981 196.2
[M+Na-2H]- 308.126796 168.1
[M]+ 287.15158142 167.6
[M]- 287.15267858 167.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe