CID 9904788

Plomestane

Structural Information

Molecular Formula
C21H26O2
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@]34CC#C
InChI
InChI=1S/C21H26O2/c1-3-10-21-12-8-15(22)13-14(21)4-5-16-17-6-7-19(23)20(17,2)11-9-18(16)21/h1,13,16-18H,4-12H2,2H3/t16-,17-,18-,20-,21-/m0/s1
InChIKey
JKPDEYAOCSQBSZ-OEUJLIAZSA-N
Compound name
(8R,9S,10S,13S,14S)-13-methyl-10-prop-2-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

32
References

12469
Patents

310.19327 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.20055 179.1
[M+Na]+ 333.18249 189.9
[M-H]- 309.18599 182.5
[M+NH4]+ 328.22709 200.3
[M+K]+ 349.15643 176.1
[M+H-H2O]+ 293.19053 167.5
[M+HCOO]- 355.19147 186.0
[M+CH3COO]- 369.20712 187.5
[M+Na-2H]- 331.16794 178.8
[M]+ 310.19272 168.4
[M]- 310.19382 168.4
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.