CID 101668539

Ns00133544

Structural Information

Molecular Formula
C20H23ClO2
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=C(C=C34)Cl)O
InChI
InChI=1S/C20H23ClO2/c1-3-20(23)9-7-16-14-5-4-12-10-18(22)17(21)11-15(12)13(14)6-8-19(16,20)2/h1,10-11,13-14,16,22-23H,4-9H2,2H3/t13-,14+,16-,19-,20-/m0/s1
InChIKey
ZHZAMHPIHLQROO-BKRJIHRRSA-N
Compound name
(8R,9S,13S,14S,17R)-2-chloro-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.13867 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.145946 183.3
[M+Na]+ 353.127888 196.8
[M-H]- 329.131394 185.3
[M+NH4]+ 348.172493 204.1
[M+K]+ 369.101828 181.6
[M+H-H2O]+ 313.135930 173.6
[M+HCOO]- 375.136871 186.2
[M+CH3COO]- 389.152521 191.8
[M+Na-2H]- 351.113336 183.6
[M]+ 330.13812142 175.5
[M]- 330.13921858 175.5
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.