CID 129011097

4-hydroxyestrone 4-glucuronide

Structural Information

Molecular Formula
C24H30O9
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O
InChI
InChI=1S/C24H30O9/c1-24-9-8-11-10-4-6-15(25)20(13(10)3-2-12(11)14(24)5-7-16(24)26)32-23-19(29)17(27)18(28)21(33-23)22(30)31/h4,6,11-12,14,17-19,21,23,25,27-29H,2-3,5,7-9H2,1H3,(H,30,31)/t11-,12-,14+,17+,18+,19-,21+,23-,24+/m1/s1
InChIKey
XSEHSKUBWMKIFT-ATASCAFHSA-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-4-yl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

462.189 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.19628 203.9
[M+Na]+ 485.17822 207.2
[M-H]- 461.18172 205.9
[M+NH4]+ 480.22282 214.0
[M+K]+ 501.15216 204.9
[M+H-H2O]+ 445.18626 198.6
[M+HCOO]- 507.18720 204.5
[M+CH3COO]- 521.20285 229.8
[M+Na-2H]- 483.16367 200.4
[M]+ 462.18845 199.4
[M]- 462.18955 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

patents stripe