CID 169502145

Azoniaspironortropanol-glucuronide

Structural Information

Molecular Formula
C17H28NO7
SMILES
C1CC[N+]2(C1)[C@@H]3CC[C@H]2CC(C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C17H27NO7/c19-12-13(20)15(16(22)23)25-17(14(12)21)24-11-7-9-3-4-10(8-11)18(9)5-1-2-6-18/h9-15,17,19-21H,1-8H2/p+1/t9-,10+,11?,12-,13-,14+,15-,17+/m0/s1
InChIKey
TXMMLXUYURDAJD-VWTCYHNSSA-O
Compound name
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,5R)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

358.18658 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.19386 181.3
[M+Na]+ 381.17580 182.9
[M-H]- 357.17930 183.2
[M+NH4]+ 376.22040 195.1
[M+K]+ 397.14974 175.2
[M+H-H2O]+ 341.18384 179.3
[M+HCOO]- 403.18478 185.7
[M+CH3COO]- 417.20043 196.8
[M+Na-2H]- 379.16125 180.1
[M]+ 358.18603 172.6
[M]- 358.18713 172.6
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.