CID 102242

Methoxydienone

Structural Information

Molecular Formula
C20H28O2
SMILES
CC[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3CC=C(C4)OC
InChI
InChI=1S/C20H28O2/c1-3-20-11-10-16-15-7-5-14(22-2)12-13(15)4-6-17(16)18(20)8-9-19(20)21/h5,16-18H,3-4,6-12H2,1-2H3/t16-,17-,18+,20+/m1/s1
InChIKey
PQMRKLSVUBRLLQ-XSYGEPLQSA-N
Compound name
(8R,9S,13S,14S)-13-ethyl-3-methoxy-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

26
Patents

300.20892 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.21620 174.2
[M+Na]+ 323.19814 179.5
[M-H]- 299.20164 178.7
[M+NH4]+ 318.24274 196.1
[M+K]+ 339.17208 174.0
[M+H-H2O]+ 283.20618 167.3
[M+HCOO]- 345.20712 186.7
[M+CH3COO]- 359.22277 184.0
[M+Na-2H]- 321.18359 174.7
[M]+ 300.20837 169.8
[M]- 300.20947 169.8
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