CID 443076

2-methoxy-estradiol-17beta 3-glucuronide

Structural Information

Molecular Formula
C25H34O9
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C25H34O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,18-22,24,26-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,18-,19-,20-,21+,22-,24+,25-/m0/s1
InChIKey
LLCPFVIBUZJITJ-GVEMAFOVSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

14
Patents

478.22028 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.22756 209.2
[M+Na]+ 501.20950 211.6
[M-H]- 477.21300 210.9
[M+NH4]+ 496.25410 218.7
[M+K]+ 517.18344 209.8
[M+H-H2O]+ 461.21754 203.6
[M+HCOO]- 523.21848 209.2
[M+CH3COO]- 537.23413 233.1
[M+Na-2H]- 499.19495 205.1
[M]+ 478.21973 205.6
[M]- 478.22083 205.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe