CID 443077

2-methoxyestrone 3-glucuronide

Structural Information

Molecular Formula
C25H32O9
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)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/C25H32O9/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/h9-10,12-13,15,19-22,24,27-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,19-,20-,21+,22-,24+,25-/m0/s1
InChIKey
NZTHZDNDYACBSX-FJNWEKAQSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

23
Patents

476.20462 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.21190 207.8
[M+Na]+ 499.19384 210.9
[M-H]- 475.19734 210.9
[M+NH4]+ 494.23844 217.9
[M+K]+ 515.16778 209.1
[M+H-H2O]+ 459.20188 202.0
[M+HCOO]- 521.20282 209.5
[M+CH3COO]- 535.21847 234.3
[M+Na-2H]- 497.17929 204.1
[M]+ 476.20407 205.1
[M]- 476.20517 205.1
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