CID 156037

72182-46-8

Structural Information

Molecular Formula
C17H21NO5
SMILES
C[N+]1([C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC)[O-]
InChI
InChI=1S/C17H21NO5/c1-18(21)12-8-9-13(18)15(17(20)22-2)14(10-12)23-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+,18?/m0/s1
InChIKey
CQWXYUZZXCRUDE-ZDSHMUBLSA-N
Compound name
methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-oxido-8-azoniabicyclo[3.2.1]octane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.14197 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.149246 174.0
[M+Na]+ 342.131188 178.8
[M-H]- 318.134694 176.8
[M+NH4]+ 337.175793 191.0
[M+K]+ 358.105128 171.4
[M+H-H2O]+ 302.139230 172.0
[M+HCOO]- 364.140171 188.6
[M+CH3COO]- 378.155821 195.4
[M+Na-2H]- 340.116636 176.8
[M]+ 319.14142142 171.7
[M]- 319.14251858 171.7
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.