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 205.3
[M+Na]+ 487.19384 207.8
[M-H]- 463.19734 205.9
[M+NH4]+ 482.23844 214.7
[M+K]+ 503.16778 205.6
[M+H-H2O]+ 447.20188 200.2
[M+HCOO]- 509.20282 204.2
[M+CH3COO]- 523.21847 228.7
[M+Na-2H]- 485.17929 201.4
[M]+ 464.20407 199.9
[M]- 464.20517 199.9
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.