CID 148819607

Cotinine n-glucoronide

Structural Information

Molecular Formula
C17H23N2O7
SMILES
CN1C(CCC1=O)C2=C[N+](=CC=C2)C3C(C(C(C(O3)C(=O)OC)O)O)O
InChI
InChI=1S/C17H23N2O7/c1-18-10(5-6-11(18)20)9-4-3-7-19(8-9)16-14(23)12(21)13(22)15(26-16)17(24)25-2/h3-4,7-8,10,12-16,21-23H,5-6H2,1-2H3/q+1
InChIKey
ORNFLMQSXSJMDJ-UHFFFAOYSA-N
Compound name
methyl 3,4,5-trihydroxy-6-[3-(1-methyl-5-oxopyrrolidin-2-yl)pyridin-1-ium-1-yl]oxane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.1505 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.15778 183.6
[M+Na]+ 390.13972 194.3
[M+NH4]+ 385.18432 187.8
[M+K]+ 406.11366 195.1
[M-H]- 366.14322 186.6
[M+Na-2H]- 388.12517 184.8
[M]+ 367.14995 185.7
[M]- 367.15105 185.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.