CID 14016228

3,17beta-dihydroxyestra-1,3,5(10)-trien-2-yl beta-d-glucopyranosiduronic acid

Structural Information

Molecular Formula
C24H32O9
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)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/C24H32O9/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/h8-9,11-12,14,17-21,23,25-29H,2-7H2,1H3,(H,30,31)/t11-,12+,14-,17-,18-,19-,20+,21-,23+,24-/m0/s1
InChIKey
JWRIQYSRJXLEHG-OBRRSLBQSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.20462 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.21190 205.4
[M+Na]+ 487.19384 211.1
[M+NH4]+ 482.23844 210.9
[M+K]+ 503.16778 209.6
[M-H]- 463.19734 206.1
[M+Na-2H]- 485.17929 201.3
[M]+ 464.20407 205.9
[M]- 464.20517 205.9
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.