CID 131770036

4-hydroxytamoxifen-o-glucuronide

Structural Information

Molecular Formula
C32H37NO8
SMILES
CC/C(=C(\C1=CC=C(C=C1)OCCN(C)C)/C2=CC=C(C=C2)OC3[C@H]([C@@H]([C@H]([C@@H](O3)C(=O)O)O)O)O)/C4=CC=CC=C4
InChI
InChI=1S/C32H37NO8/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(15-11-21)39-19-18-33(2)3)22-12-16-24(17-13-22)40-32-29(36)27(34)28(35)30(41-32)31(37)38/h5-17,27-30,32,34-36H,4,18-19H2,1-3H3,(H,37,38)/b26-25-/t27-,28-,29+,30-,32?/m1/s1
InChIKey
SSRNQFUJUAOPJD-FVLJLDENSA-N
Compound name
(2R,3R,4R,5S)-6-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

563.2519 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.25918 237.3
[M+Na]+ 586.24112 246.7
[M+NH4]+ 581.28572 239.5
[M+K]+ 602.21506 242.9
[M-H]- 562.24462 243.0
[M+Na-2H]- 584.22657 240.9
[M]+ 563.25135 239.8
[M]- 563.25245 239.8
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.