CID 154699846

Ns00117573

Structural Information

Molecular Formula
C21H26O3
SMILES
C[C@@]12CCC3=C([C@H]1CC[C@]4([C@H]2CC[C@]4(C#C)O)C)C=CC(=C3O)O
InChI
InChI=1S/C21H26O3/c1-4-21(24)12-9-17-19(2)10-7-14-13(5-6-16(22)18(14)23)15(19)8-11-20(17,21)3/h1,5-6,15,17,22-24H,7-12H2,2-3H3/t15-,17+,19-,20+,21+/m1/s1
InChIKey
OFVWXERYXWCPBX-FVJLHALJSA-N
Compound name
(8R,9S,13S,14S,17R)-17-ethynyl-8,13-dimethyl-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,4,17-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.1882 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.19548 174.2
[M+Na]+ 349.17742 184.0
[M+NH4]+ 344.22202 183.0
[M+K]+ 365.15136 171.2
[M-H]- 325.18092 167.8
[M+Na-2H]- 347.16287 175.4
[M]+ 326.18765 173.4
[M]- 326.18875 173.4
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

No patent data available for this compound.