CID 129905574

14,15 epoxynorsecurinine

Structural Information

Molecular Formula
C12H13NO3
SMILES
C1C[C@@H]2[C@]34C[C@H](N2C1)[C@@H]5[C@H](C3=CC(=O)O4)O5
InChI
InChI=1S/C12H13NO3/c14-9-4-6-10-11(15-10)7-5-12(6,16-9)8-2-1-3-13(7)8/h4,7-8,10-11H,1-3,5H2/t7-,8+,10-,11+,12-/m0/s1
InChIKey
MXUHIXCDFWKVGD-KLGYTOIYSA-N
Compound name
(1S,6S,8R,9S,14R)-2,7-dioxa-10-azapentacyclo[7.5.1.01,5.06,8.010,14]pentadec-4-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.08954 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.09682 142.1
[M+Na]+ 242.07876 152.1
[M-H]- 218.08226 150.5
[M+NH4]+ 237.12336 161.1
[M+K]+ 258.05270 150.0
[M+H-H2O]+ 202.08680 138.8
[M+HCOO]- 264.08774 156.1
[M+CH3COO]- 278.10339 154.8
[M+Na-2H]- 240.06421 145.9
[M]+ 219.08899 144.5
[M]- 219.09009 144.5
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.