CID 66435

Estradiol phosphate

Structural Information

Molecular Formula
C18H25O5P
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OP(=O)(O)O)CCC4=C3C=CC(=C4)O
InChI
InChI=1S/C18H25O5P/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)23-24(20,21)22/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H2,20,21,22)/t14-,15-,16+,17+,18+/m1/s1
InChIKey
BBWXLCKRYRQQPL-ZBRFXRBCSA-N
Compound name
[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

206
Patents

352.14395 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.15123 182.3
[M+Na]+ 375.13317 187.0
[M-H]- 351.13667 182.2
[M+NH4]+ 370.17777 200.4
[M+K]+ 391.10711 182.7
[M+H-H2O]+ 335.14121 175.1
[M+HCOO]- 397.14215 196.0
[M+CH3COO]- 411.15780 207.6
[M+Na-2H]- 373.11862 182.6
[M]+ 352.14340 178.5
[M]- 352.14450 178.5
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.