CID 151223

Estriol 3-sulfate 16-glucuronide

Structural Information

Molecular Formula
C24H32O12S
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)OC4[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/C24H32O12S/c1-24-7-6-13-12-5-3-11(36-37(31,32)33)8-10(12)2-4-14(13)15(24)9-16(21(24)28)34-23-19(27)17(25)18(26)20(35-23)22(29)30/h3,5,8,13-21,23,25-28H,2,4,6-7,9H2,1H3,(H,29,30)(H,31,32,33)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23?,24+/m1/s1
InChIKey
ATNWFRGUDKUYOG-SUPAOECSSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,16R,17R)-17-hydroxy-13-methyl-3-sulfooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

6
References

27
Patents

544.16144 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.16872 211.3
[M+Na]+ 567.15066 211.9
[M-H]- 543.15416 210.6
[M+NH4]+ 562.19526 217.2
[M+K]+ 583.12460 212.7
[M+H-H2O]+ 527.15870 208.4
[M+HCOO]- 589.15964 205.1
[M+CH3COO]- 603.17529 239.7
[M+Na-2H]- 565.13611 212.8
[M]+ 544.16089 211.9
[M]- 544.16199 211.9
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