PubChemLite - Trans-3-hydroxycotinine glucuronide (C16H20N2O8)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	369.12926	181.6
[M+Na]+	391.11120	186.8
[M-H]-	367.11470	184.6
[M+NH4]+	386.15580	188.6
[M+K]+	407.08514	185.3
[M+H-H2O]+	351.11924	173.8
[M+HCOO]-	413.12018	191.2
[M+CH3COO]-	427.13583	208.7
[M+Na-2H]-	389.09665	177.4
[M]+	368.12143	179.4
[M]-	368.12253	179.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.12926

181.6

[M+Na]+

391.11120

186.8

[M-H]-

367.11470

184.6

[M+NH4]+

386.15580

188.6

[M+K]+

407.08514

185.3

[M+H-H2O]+

351.11924

173.8

[M+HCOO]-

413.12018

191.2

[M+CH3COO]-

427.13583

208.7

[M+Na-2H]-

389.09665

177.4

[M]+

368.12143

179.4

[M]-

368.12253

179.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Trans-3-hydroxycotinine glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe