CID 390682

Nsc688317

Structural Information

Molecular Formula
C18H23NO4
SMILES
C1CCN2CCCC(C2C1)COC(=O)C3=CC=CC=C3C(=O)O
InChI
InChI=1S/C18H23NO4/c20-17(21)14-7-1-2-8-15(14)18(22)23-12-13-6-5-11-19-10-4-3-9-16(13)19/h1-2,7-8,13,16H,3-6,9-12H2,(H,20,21)
InChIKey
NNMQFPYZEFVSFA-UHFFFAOYSA-N
Compound name
2-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxycarbonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.16272 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.169996 174.2
[M+Na]+ 340.151938 176.2
[M-H]- 316.155444 176.9
[M+NH4]+ 335.196543 186.4
[M+K]+ 356.125878 172.9
[M+H-H2O]+ 300.159980 165.3
[M+HCOO]- 362.160921 185.9
[M+CH3COO]- 376.176571 203.9
[M+Na-2H]- 338.137386 174.2
[M]+ 317.16217142 168.5
[M]- 317.16326858 168.5
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.