CID 46781841

8-hydroxymirtazapine b-d-glucuronide

Structural Information

Molecular Formula
C23H27N3O7
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

compound 2d structure
2
Annotation Hits

0
References

0
Patents

457.1849 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.19218 208.8
[M+Na]+ 480.17412 212.9
[M-H]- 456.17762 210.5
[M+NH4]+ 475.21872 211.9
[M+K]+ 496.14806 214.4
[M+H-H2O]+ 440.18216 198.7
[M+HCOO]- 502.18310 210.1
[M+CH3COO]- 516.19875 213.1
[M+Na-2H]- 478.15957 208.0
[M]+ 457.18435 203.1
[M]- 457.18545 203.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.