CID 5390854

Gelsemine

Structural Information

Molecular Formula
C20H22N2O2
SMILES
CN1C[C@]2([C@@H]3C[C@@H]4[C@]5([C@H]2[C@H]1[C@H]3CO4)C6=CC=CC=C6NC5=O)C=C
InChI
InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11-,13+,15+,16+,17-,19-,20-/m0/s1
InChIKey
NFYYATWFXNPTRM-QJICHLCESA-N
Compound name
(1'R,2'S,3S,5'S,6'S,8'R,11'S)-2'-ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

80
References

187
Patents

322.16812 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.17540 178.0
[M+Na]+ 345.15734 187.4
[M+NH4]+ 340.20194 190.3
[M+K]+ 361.13128 182.2
[M-H]- 321.16084 179.4
[M+Na-2H]- 343.14279 176.0
[M]+ 322.16757 179.9
[M]- 322.16867 179.9
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