CID 154699569

(8r,9s,13s,14s,17r)-17-ethynyl-8,13-dimethyl-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-diol

Structural Information

Molecular Formula
C21H26O2
SMILES
C[C@@]12CCC3=C([C@H]1CC[C@]4([C@H]2CC[C@]4(C#C)O)C)C=CC(=C3)O
InChI
InChI=1S/C21H26O2/c1-4-21(23)12-9-18-19(2)10-7-14-13-15(22)5-6-16(14)17(19)8-11-20(18,21)3/h1,5-6,13,17-18,22-23H,7-12H2,2-3H3/t17-,18+,19-,20+,21+/m1/s1
InChIKey
DQHWEKFXUGLNRV-TXVWBRJLSA-N
Compound name
(8R,9S,13S,14S,17R)-17-ethynyl-8,13-dimethyl-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.19327 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.20055 182.6
[M+Na]+ 333.18249 195.4
[M-H]- 309.18599 184.7
[M+NH4]+ 328.22709 204.8
[M+K]+ 349.15643 180.7
[M+H-H2O]+ 293.19053 171.8
[M+HCOO]- 355.19147 189.1
[M+CH3COO]- 369.20712 191.0
[M+Na-2H]- 331.16794 184.1
[M]+ 310.19272 173.3
[M]- 310.19382 173.3
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

No patent data available for this compound.