PubChemLite - Endoxifen o-glucuronide (C31H37NO8)

Structural Information

Molecular Formula

SMILES

CCC(C1=CC=CC=C1)C(C2=CC=C(C=C2)OCCNC)C3=CC=C(C=C3)OC4C(C(C(C(O4)C(=O)O)O)O)O

InChI

InChI=1S/C31H37NO8/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(14-10-20)38-18-17-32-2)21-11-15-23(16-12-21)39-31-28(35)26(33)27(34)29(40-31)30(36)37/h4-16,24-29,31-35H,3,17-18H2,1-2H3,(H,36,37)

InChIKey

PWUOWFLVEJOLMS-UHFFFAOYSA-N

Compound name

3,4,5-trihydroxy-6-[4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbutyl]phenoxy]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]+	552.25918	232.4
[M+Na]+	574.24112	231.1
[M-H]-	550.24462	238.9
[M+NH4]+	569.28572	231.1
[M+K]+	590.21506	229.8
[M+H-H2O]+	534.24916	220.7
[M+HCOO]-	596.25010	241.4
[M+CH3COO]-	610.26575	249.5
[M+Na-2H]-	572.22657	226.5
[M]+	551.25135	231.6
[M]-	551.25245	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.25918

232.4

[M+Na]+

574.24112

231.1

[M-H]-

550.24462

238.9

[M+NH4]+

569.28572

231.1

[M+K]+

590.21506

229.8

[M+H-H2O]+

534.24916

220.7

[M+HCOO]-

596.25010

241.4

[M+CH3COO]-

610.26575

249.5

[M+Na-2H]-

572.22657

226.5

[M]+

551.25135

231.6

[M]-

551.25245

231.6

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

Endoxifen o-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe