8-hydroxymirtazapine b-d-glucuronide (C23H27N3O7)

Structural Information

Molecular Formula

SMILES

CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC(=C4)O[C@H]5[C@H]([C@H]([C@@H](C(O5)C(=O)O)O)O)O

InChI

InChI=1S/C23H27N3O7/c1-25-6-7-26-16(11-25)15-5-3-2-4-12(15)8-13-9-14(10-24-21(13)26)32-23-19(29)17(27)18(28)20(33-23)22(30)31/h2-5,9-10,16-20,23,27-29H,6-8,11H2,1H3,(H,30,31)/t16?,17-,18-,19-,20?,23+/m0/s1

InChIKey

DSOPOPYPJYTAKL-MNHPYHCTSA-N

Compound name

(3S,4S,5S,6S)-3,4,5-trihydroxy-6-[(5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-17-yl)oxy]oxane-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]+	458.192176	208.8
[M+Na]+	480.174118	212.9
[M-H]-	456.177624	210.5
[M+NH4]+	475.218723	211.9
[M+K]+	496.148058	214.4
[M+H-H2O]+	440.182160	198.7
[M+HCOO]-	502.183101	210.1
[M+CH3COO]-	516.198751	213.1
[M+Na-2H]-	478.159566	208.0
[M]+	457.18435142	203.1
[M]-	457.18544858	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.192176

208.8

[M+Na]+

480.174118

212.9

[M-H]-

456.177624

210.5

[M+NH4]+

475.218723

211.9

[M+K]+

496.148058

214.4

[M+H-H2O]+

440.182160

198.7

[M+HCOO]-

502.183101

210.1

[M+CH3COO]-

516.198751

213.1

[M+Na-2H]-

478.159566

208.0

[M]+

457.18435142

203.1

[M]-

457.18544858

203.1

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

8-hydroxymirtazapine b-d-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe