CID 53477725

Trans-3-hydroxycotinine glucuronide

Structural Information

Molecular Formula
C16H20N2O8
SMILES
CN1C(C[C@H](C1=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C3=CN=CC=C3
InChI
InChI=1S/C16H20N2O8/c1-18-8(7-3-2-4-17-6-7)5-9(14(18)22)25-16-12(21)10(19)11(20)13(26-16)15(23)24/h2-4,6,8-13,16,19-21H,5H2,1H3,(H,23,24)/t8?,9-,10+,11+,12-,13+,16-/m1/s1
InChIKey
WALNNKZUGHYSCT-QBYCBOKUSA-N
Compound name
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3R)-1-methyl-2-oxo-5-pyridin-3-ylpyrrolidin-3-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

368.12198 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.12926 183.7
[M+Na]+ 391.11120 191.4
[M+NH4]+ 386.15580 185.9
[M+K]+ 407.08514 192.9
[M-H]- 367.11470 184.0
[M+Na-2H]- 389.09665 183.0
[M]+ 368.12143 184.1
[M]- 368.12253 184.1
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.