CID 169501902

Alpha-hydroxysertraline ketone-glucuronide

Structural Information

Molecular Formula
C23H23ClO8
SMILES
CC1=C(C=C(C=C1)[C@@H]2CC(C(=O)C3=CC=CC=C23)OC4C(C(C(C(O4)C(=O)O)O)O)O)Cl
InChI
InChI=1S/C23H23ClO8/c1-10-6-7-11(8-15(10)24)14-9-16(17(25)13-5-3-2-4-12(13)14)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h2-8,14,16,18-21,23,26-28H,9H2,1H3,(H,29,30)/t14-,16?,18?,19?,20?,21?,23?/m0/s1
InChIKey
HVGPUZKVGKFHNP-QTXSRJQOSA-N
Compound name
6-[[(4S)-4-(3-chloro-4-methylphenyl)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

462.10815 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.11543 203.6
[M+Na]+ 485.09737 209.8
[M-H]- 461.10087 209.8
[M+NH4]+ 480.14197 209.9
[M+K]+ 501.07131 206.6
[M+H-H2O]+ 445.10541 196.1
[M+HCOO]- 507.10635 207.9
[M+CH3COO]- 521.12200 229.0
[M+Na-2H]- 483.08282 200.1
[M]+ 462.10760 204.4
[M]- 462.10870 204.4
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.