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
1
Annotation Hits

32
References

12140
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

literature stripe

Patent stripe

patents stripe