CID 12598391

19257-34-2

Structural Information

Molecular Formula
C20H30O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3CCC(C4)(OC)OC
InChI
InChI=1S/C20H30O3/c1-19-10-8-15-14-9-11-20(22-2,23-3)12-13(14)4-5-16(15)17(19)6-7-18(19)21/h15-17H,4-12H2,1-3H3/t15-,16-,17+,19+/m1/s1
InChIKey
RHMXJSWKQJYEOA-VXNCWWDNSA-N
Compound name
(8R,9S,13S,14S)-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

318.21948 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.22676 178.7
[M+Na]+ 341.20870 183.9
[M-H]- 317.21220 183.0
[M+NH4]+ 336.25330 201.7
[M+K]+ 357.18264 179.3
[M+H-H2O]+ 301.21674 171.9
[M+HCOO]- 363.21768 189.7
[M+CH3COO]- 377.23333 188.1
[M+Na-2H]- 339.19415 179.5
[M]+ 318.21893 174.7
[M]- 318.22003 174.7
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