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 185.9
[M+Na]+ 390.13972 191.1
[M-H]- 366.14322 190.4
[M+NH4]+ 385.18432 193.6
[M+K]+ 406.11366 183.6
[M+H-H2O]+ 350.14776 180.5
[M+HCOO]- 412.14870 196.2
[M+CH3COO]- 426.16435 202.7
[M+Na-2H]- 388.12517 184.2
[M]+ 367.14995 182.7
[M]- 367.15105 182.7
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.