PubChemLite - Tamoxifen n-beta-d-glucosiduronic acid (C32H38NO7)

Structural Information

Molecular Formula

SMILES

CC/C(=C(\C1=CC=CC=C1)/C2=CC=C(C=C2)OCC[N+](C)(C)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)/C4=CC=CC=C4

InChI

InChI=1S/C32H37NO7/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)39-20-19-33(2,3)31-29(36)27(34)28(35)30(40-31)32(37)38/h5-18,27-31,34-36H,4,19-20H2,1-3H3/p+1/b26-25-/t27-,28-,29+,30-,31+/m0/s1

InChIKey

UKFQQYJAYUAYES-DTMHFWPESA-O

Compound name

[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-dimethylazanium

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]+	549.27211	234.2
[M+Na]+	571.25405	232.4
[M-H]-	547.25755	241.8
[M+NH4]+	566.29865	233.4
[M+K]+	587.22799	224.5
[M+H-H2O]+	531.26209	225.6
[M+HCOO]-	593.26303	242.2
[M+CH3COO]-	607.27868	241.7
[M+Na-2H]-	569.23950	232.4
[M]+	548.26428	230.5
[M]-	548.26538	230.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.27211

234.2

[M+Na]+

571.25405

232.4

[M-H]-

547.25755

241.8

[M+NH4]+

566.29865

233.4

[M+K]+

587.22799

224.5

[M+H-H2O]+

531.26209

225.6

[M+HCOO]-

593.26303

242.2

[M+CH3COO]-

607.27868

241.7

[M+Na-2H]-

569.23950

232.4

[M]+

548.26428

230.5

[M]-

548.26538

230.5

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

Tamoxifen n-beta-d-glucosiduronic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe