PubChemLite - Hydroxydesmthyl doxepin glucuronide (C25H29NO8)

Structural Information

Molecular Formula

SMILES

CN(C)CC/C=C/1\C2=CC=CC=C2COC3=C1C=C(C=C3)OC4C(C(C(C(O4)C(=O)O)O)O)O

InChI

InChI=1S/C25H29NO8/c1-26(2)11-5-8-17-16-7-4-3-6-14(16)13-32-19-10-9-15(12-18(17)19)33-25-22(29)20(27)21(28)23(34-25)24(30)31/h3-4,6-10,12,20-23,25,27-29H,5,11,13H2,1-2H3,(H,30,31)/b17-8+

InChIKey

RECOUBTVNVWWDB-CAOOACKPSA-N

Compound name

6-[[(11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]oxy]-3,4,5-trihydroxyoxane-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]+	472.19661	210.4
[M+Na]+	494.17855	212.6
[M-H]-	470.18205	216.7
[M+NH4]+	489.22315	215.0
[M+K]+	510.15249	217.8
[M+H-H2O]+	454.18659	203.2
[M+HCOO]-	516.18753	218.8
[M+CH3COO]-	530.20318	236.3
[M+Na-2H]-	492.16400	209.3
[M]+	471.18878	209.0
[M]-	471.18988	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.19661

210.4

[M+Na]+

494.17855

212.6

[M-H]-

470.18205

216.7

[M+NH4]+

489.22315

215.0

[M+K]+

510.15249

217.8

[M+H-H2O]+

454.18659

203.2

[M+HCOO]-

516.18753

218.8

[M+CH3COO]-

530.20318

236.3

[M+Na-2H]-

492.16400

209.3

[M]+

471.18878

209.0

[M]-

471.18988

209.0

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

Hydroxydesmthyl doxepin glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe