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]+ 320.14925 174.0
[M+Na]+ 342.13119 178.8
[M-H]- 318.13469 176.8
[M+NH4]+ 337.17579 191.0
[M+K]+ 358.10513 171.4
[M+H-H2O]+ 302.13923 172.0
[M+HCOO]- 364.14017 188.6
[M+CH3COO]- 378.15582 195.4
[M+Na-2H]- 340.11664 176.8
[M]+ 319.14142 171.7
[M]- 319.14252 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.