CID 5281895

17-beta-estradiol 3-sulfate-17-(beta-d-glucuronide)

Structural Information

Molecular Formula
C24H32O11S
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)OS(=O)(=O)O
InChI
InChI=1S/C24H32O11S/c1-24-9-8-14-13-5-3-12(35-36(30,31)32)10-11(13)2-4-15(14)16(24)6-7-17(24)33-23-20(27)18(25)19(26)21(34-23)22(28)29/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1
InChIKey
VRMSCBRLZUCJBX-QXYWQCSFSA-N
Compound name
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,17S)-13-methyl-3-sulfooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

1
Patents

528.1665 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.17378 209.7
[M+Na]+ 551.15572 210.6
[M-H]- 527.15922 210.2
[M+NH4]+ 546.20032 216.9
[M+K]+ 567.12966 210.7
[M+H-H2O]+ 511.16376 206.3
[M+HCOO]- 573.16470 205.0
[M+CH3COO]- 587.18035 237.0
[M+Na-2H]- 549.14117 211.1
[M]+ 528.16595 209.9
[M]- 528.16705 209.9
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

patents stripe