CID 88834676

(7r,8r,9s,13s,14s,17r)-17-ethynyl-3-methoxy-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta(a)phenanthren-17-ol

Structural Information

Molecular Formula
C22H28O2
SMILES
C[C@@H]1CC2=C(C=CC(=C2)OC)[C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C#C)O
InChI
InChI=1S/C22H28O2/c1-5-22(23)11-9-19-20-14(2)12-15-13-16(24-4)6-7-17(15)18(20)8-10-21(19,22)3/h1,6-7,13-14,18-20,23H,8-12H2,2-4H3/t14-,18-,19+,20-,21+,22+/m1/s1
InChIKey
YOBCCAFKBFRSJE-PWDNGAOSSA-N
Compound name
(7R,8R,9S,13S,14S,17R)-17-ethynyl-3-methoxy-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

324.20892 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.21620 178.1
[M+Na]+ 347.19814 189.1
[M+NH4]+ 342.24274 186.6
[M+K]+ 363.17208 176.3
[M-H]- 323.20164 173.0
[M+Na-2H]- 345.18359 178.9
[M]+ 324.20837 177.8
[M]- 324.20947 177.8
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

patents stripe