CID 169501978

N-hydroxysertraline-glucuronide

Structural Information

Molecular Formula
C23H25Cl2NO7
SMILES
CN([C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl)OC4C(C(C(C(O4)C(=O)O)O)O)O
InChI
InChI=1S/C23H25Cl2NO7/c1-26(33-23-20(29)18(27)19(28)21(32-23)22(30)31)17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(24)16(25)10-11/h2-6,8,10,12,17-21,23,27-29H,7,9H2,1H3,(H,30,31)/t12-,17-,18?,19?,20?,21?,23?/m0/s1
InChIKey
LSQYJYDLJFGNIK-FQAKDOLHSA-N
Compound name
6-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

497.1008 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.10808 208.6
[M+Na]+ 520.09002 213.6
[M-H]- 496.09352 215.1
[M+NH4]+ 515.13462 214.5
[M+K]+ 536.06396 210.9
[M+H-H2O]+ 480.09806 201.9
[M+HCOO]- 542.09900 209.6
[M+CH3COO]- 556.11465 237.6
[M+Na-2H]- 518.07547 205.1
[M]+ 497.10025 210.6
[M]- 497.10135 210.6
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.