CID 10379264

21800-83-9

Structural Information

Molecular Formula
C19H26O2
SMILES
CC[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@H]34
InChI
InChI=1S/C19H26O2/c1-2-19-10-9-15-14-6-4-13(20)11-12(14)3-5-16(15)17(19)7-8-18(19)21/h11,14-17H,2-10H2,1H3/t14-,15+,16+,17-,19-/m0/s1
InChIKey
SBLHOJQRZNGHLQ-ATIFRJIPSA-N
Compound name
(8R,9S,10R,13S,14S)-13-ethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

174
Patents

286.19327 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.200546 169.8
[M+Na]+ 309.182488 174.8
[M-H]- 285.185994 174.1
[M+NH4]+ 304.227093 192.1
[M+K]+ 325.156428 169.1
[M+H-H2O]+ 269.190530 163.2
[M+HCOO]- 331.191471 181.3
[M+CH3COO]- 345.207121 179.5
[M+Na-2H]- 307.167936 169.9
[M]+ 286.19272142 162.9
[M]- 286.19381858 162.9
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