CID 3035849

Nicotine glucuronide

Structural Information

Molecular Formula
C16H23N2O6
SMILES
CN1CCC[C@H]1C2=C[N+](=CC=C2)[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C16H22N2O6/c1-17-6-3-5-10(17)9-4-2-7-18(8-9)15-13(21)11(19)12(20)14(24-15)16(22)23/h2,4,7-8,10-15,19-21H,3,5-6H2,1H3/p+1/t10-,11-,12-,13+,14-,15-/m0/s1
InChIKey
SAWAIULJDYFLPD-SOAFEQHCSA-O
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

15
References

109
Patents

339.1556 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.16288 180.2
[M+Na]+ 362.14482 184.5
[M-H]- 338.14832 183.1
[M+NH4]+ 357.18942 188.2
[M+K]+ 378.11876 176.2
[M+H-H2O]+ 322.15286 174.9
[M+HCOO]- 384.15380 189.0
[M+CH3COO]- 398.16945 195.2
[M+Na-2H]- 360.13027 178.9
[M]+ 339.15505 173.8
[M]- 339.15615 173.8
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.