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]+ 316.154336 174.0
[M+Na]+ 338.136278 178.0
[M-H]- 314.139784 172.3
[M+NH4]+ 333.180883 193.2
[M+K]+ 354.110218 175.7
[M+H-H2O]+ 298.144320 166.3
[M+HCOO]- 360.145261 183.5
[M+CH3COO]- 374.160911 209.4
[M+Na-2H]- 336.121726 182.4
[M]+ 315.14651142 179.0
[M]- 315.14760858 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.