CID 223998

6639-99-2

Structural Information

Molecular Formula
C18H20O2
SMILES
C[C@]12CCC3=C([C@@H]1CC[C@H]2O)C=CC4=C3C=CC(=C4)O
InChI
InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16-17,19-20H,6-9H2,1H3/t16-,17+,18-/m0/s1
InChIKey
RYWZPRVUQHMJFF-KSZLIROESA-N
Compound name
(13S,14S,17R)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3,17-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

23
References

942
Patents

268.14633 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.15361 162.5
[M+Na]+ 291.13555 170.9
[M-H]- 267.13905 166.2
[M+NH4]+ 286.18015 184.9
[M+K]+ 307.10949 164.4
[M+H-H2O]+ 251.14359 156.8
[M+HCOO]- 313.14453 177.1
[M+CH3COO]- 327.16018 173.7
[M+Na-2H]- 289.12100 166.6
[M]+ 268.14578 159.3
[M]- 268.14688 159.3
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