CID 66415

16,17-dihydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulfate

Structural Information

Molecular Formula
C18H24O6S
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)OS(=O)(=O)O
InChI
InChI=1S/C18H24O6S/c1-18-7-6-13-12-5-3-11(24-25(21,22)23)8-10(12)2-4-14(13)15(18)9-16(19)17(18)20/h3,5,8,13-17,19-20H,2,4,6-7,9H2,1H3,(H,21,22,23)/t13-,14-,15+,16-,17+,18+/m1/s1
InChIKey
ZORQMBLUMWNJEQ-ZXXIGWHRSA-N
Compound name
[(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

33
References

122
Patents

368.12936 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.13664 180.0
[M+Na]+ 391.11858 187.6
[M+NH4]+ 386.16318 188.4
[M+K]+ 407.09252 181.8
[M-H]- 367.12208 179.2
[M+Na-2H]- 389.10403 180.5
[M]+ 368.12881 181.2
[M]- 368.12991 181.2
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