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 183.6
[M+Na]+ 347.19814 195.6
[M-H]- 323.20164 186.5
[M+NH4]+ 342.24274 204.2
[M+K]+ 363.17208 182.2
[M+H-H2O]+ 307.20618 172.3
[M+HCOO]- 369.20712 191.0
[M+CH3COO]- 383.22277 192.1
[M+Na-2H]- 345.18359 183.6
[M]+ 324.20837 175.8
[M]- 324.20947 175.8
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