CID 131770035

4-hydroxytamoxifen-n-glucuronide

Structural Information

Molecular Formula
C30H33NO9
SMILES
CC/C(=C(/C1=CC=C(C=C1)O)\C2=CC=C(C=C2)OCCNOC3[C@H]([C@@H]([C@H]([C@@H](O3)C(=O)O)O)O)O)/C4=CC=CC=C4
InChI
InChI=1S/C30H33NO9/c1-2-23(18-6-4-3-5-7-18)24(19-8-12-21(32)13-9-19)20-10-14-22(15-11-20)38-17-16-31-40-30-27(35)25(33)26(34)28(39-30)29(36)37/h3-15,25-28,30-35H,2,16-17H2,1H3,(H,36,37)/b24-23+/t25-,26-,27+,28-,30?/m1/s1
InChIKey
ZGQCEPMGLPXICX-JMQJMEEHSA-N
Compound name
(2R,3R,4R,5S)-3,4,5-trihydroxy-6-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

551.2155 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.22278 229.0
[M+Na]+ 574.20472 227.7
[M-H]- 550.20822 234.4
[M+NH4]+ 569.24932 226.8
[M+K]+ 590.17866 226.4
[M+H-H2O]+ 534.21276 217.6
[M+HCOO]- 596.21370 237.2
[M+CH3COO]- 610.22935 246.4
[M+Na-2H]- 572.19017 223.6
[M]+ 551.21495 226.9
[M]- 551.21605 226.9
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.