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]+ 564.259176 235.2
[M+Na]+ 586.241118 233.1
[M-H]- 562.244624 242.5
[M+NH4]+ 581.285723 233.6
[M+K]+ 602.215058 232.2
[M+H-H2O]+ 546.249160 223.2
[M+HCOO]- 608.250101 244.6
[M+CH3COO]- 622.265751 252.5
[M+Na-2H]- 584.226566 228.9
[M]+ 563.25135142 234.6
[M]- 563.25244858 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.