CID 122391275

2-hydroxy-17beta-estradiol 3-sulfate

Structural Information

Molecular Formula
C18H24O6S
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)O)OS(=O)(=O)O
InChI
InChI=1S/C18H24O6S/c1-18-7-6-11-12(14(18)4-5-17(18)20)3-2-10-8-16(24-25(21,22)23)15(19)9-13(10)11/h8-9,11-12,14,17,19-20H,2-7H2,1H3,(H,21,22,23)/t11-,12+,14-,17-,18-/m0/s1
InChIKey
SAURDTOTDJOGPE-XSSYPUMDSA-N
Compound name
[(8R,9S,13S,14S,17S)-2,17-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

0
References

0
Patents

368.12936 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.13664 181.1
[M+Na]+ 391.11858 187.2
[M-H]- 367.12208 182.0
[M+NH4]+ 386.16318 198.7
[M+K]+ 407.09252 183.0
[M+H-H2O]+ 351.12662 177.7
[M+HCOO]- 413.12756 185.5
[M+CH3COO]- 427.14321 207.5
[M+Na-2H]- 389.10403 184.3
[M]+ 368.12881 181.1
[M]- 368.12991 181.1
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

No patent data available for this compound.