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]+ 318.17000 174.2
[M+Na]+ 340.15194 176.2
[M-H]- 316.15544 176.9
[M+NH4]+ 335.19654 186.4
[M+K]+ 356.12588 172.9
[M+H-H2O]+ 300.15998 165.3
[M+HCOO]- 362.16092 185.9
[M+CH3COO]- 376.17657 203.9
[M+Na-2H]- 338.13739 174.2
[M]+ 317.16217 168.5
[M]- 317.16327 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.