CID 442872

Securinine

Structural Information

Molecular Formula
C13H15NO2
SMILES
C1CCN2[C@H](C1)[C@]34C[C@H]2C=CC3=CC(=O)O4
InChI
InChI=1S/C13H15NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4-5,7,10-11H,1-3,6,8H2/t10-,11-,13+/m1/s1
InChIKey
SWZMSZQQJRKFBP-WZRBSPASSA-N
Compound name
(1S,2R,8S)-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

120
References

371
Patents

217.11028 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.117556 146.3
[M+Na]+ 240.099498 154.0
[M-H]- 216.103004 150.6
[M+NH4]+ 235.144103 170.8
[M+K]+ 256.073438 151.2
[M+H-H2O]+ 200.107540 140.5
[M+HCOO]- 262.108481 161.7
[M+CH3COO]- 276.124131 158.8
[M+Na-2H]- 238.084946 151.1
[M]+ 217.10973142 144.4
[M]- 217.11082858 144.4
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