CID 393312

Nsc694977

Structural Information

Molecular Formula
C18H21NO4
SMILES
CC12CC(C(C=C1)N(C2)C(=O)OCC3=CC=CC=C3)C(=O)OC
InChI
InChI=1S/C18H21NO4/c1-18-9-8-15(14(10-18)16(20)22-2)19(12-18)17(21)23-11-13-6-4-3-5-7-13/h3-9,14-15H,10-12H2,1-2H3
InChIKey
OYJSXSZEOKAQMT-UHFFFAOYSA-N
Compound name
2-O-benzyl 6-O-methyl 4-methyl-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.14706 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.15434 174.0
[M+Na]+ 338.13628 178.0
[M-H]- 314.13978 172.3
[M+NH4]+ 333.18088 193.2
[M+K]+ 354.11022 175.7
[M+H-H2O]+ 298.14432 166.3
[M+HCOO]- 360.14526 183.5
[M+CH3COO]- 374.16091 209.4
[M+Na-2H]- 336.12173 182.4
[M]+ 315.14651 179.0
[M]- 315.14761 179.0
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.