CID 22870724

Estradiol-3b-glucoside

Structural Information

Molecular Formula
C24H34O7
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C24H34O7/c1-24-9-8-15-14-5-3-13(30-23-22(29)21(28)20(27)18(11-25)31-23)10-12(14)2-4-16(15)17(24)6-7-19(24)26/h3,5,10,15-23,25-29H,2,4,6-9,11H2,1H3/t15-,16-,17+,18-,19+,20-,21+,22-,23-,24+/m1/s1
InChIKey
NBTNMFAIKGGNJL-HWSDENIXSA-N
Compound name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

434.23044 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.23772 202.6
[M+Na]+ 457.21966 209.9
[M+NH4]+ 452.26426 210.1
[M+K]+ 473.19360 205.9
[M-H]- 433.22316 205.1
[M+Na-2H]- 455.20511 200.2
[M]+ 434.22989 204.1
[M]- 434.23099 204.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe