CID 131769958

Alpha-hydroxy-tamoxifen-o-glucuronide

Structural Information

Molecular Formula
C32H37NO8
SMILES
CC/C(=C(\C1=CC=CC=C1)/C2=CC=C(C=C2)OCCN(C)CO[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/C32H37NO8/c1-3-25(21-10-6-4-7-11-21)26(22-12-8-5-9-13-22)23-14-16-24(17-15-23)39-19-18-33(2)20-40-32-29(36)27(34)28(35)30(41-32)31(37)38/h4-17,27-30,32,34-36H,3,18-20H2,1-2H3,(H,37,38)/b26-25-/t27-,28-,29+,30-,32+/m0/s1
InChIKey
WEHJOAAYUBXOCR-RVJUPFJYSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methoxy]-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 235.2
[M+Na]+ 586.24112 233.1
[M-H]- 562.24462 242.5
[M+NH4]+ 581.28572 233.6
[M+K]+ 602.21506 232.2
[M+H-H2O]+ 546.24916 223.2
[M+HCOO]- 608.25010 244.6
[M+CH3COO]- 622.26575 252.5
[M+Na-2H]- 584.22657 228.9
[M]+ 563.25135 234.6
[M]- 563.25245 234.6
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.