CID 14016224

2-hydroxyestrone 2-glucuronide

Structural Information

Molecular Formula
C24H30O9
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O
InChI
InChI=1S/C24H30O9/c1-24-7-6-11-12(14(24)4-5-17(24)26)3-2-10-8-15(25)16(9-13(10)11)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h8-9,11-12,14,18-21,23,25,27-29H,2-7H2,1H3,(H,30,31)/t11-,12+,14-,18-,19-,20+,21-,23+,24-/m0/s1
InChIKey
DQNRWYSYNOPGQY-FKYASPJISA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-2-yl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

462.189 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.196276 203.9
[M+Na]+ 485.178218 207.2
[M-H]- 461.181724 205.9
[M+NH4]+ 480.222823 214.0
[M+K]+ 501.152158 204.9
[M+H-H2O]+ 445.186260 198.6
[M+HCOO]- 507.187201 204.5
[M+CH3COO]- 521.202851 229.8
[M+Na-2H]- 483.163666 200.4
[M]+ 462.18845142 199.4
[M]- 462.18954858 199.4
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

No patent data available for this compound.