CID 160762

Trendione

Structural Information

Molecular Formula
C18H20O2
SMILES
C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC2=O
InChI
InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-16H,2-7H2,1H3/t15-,16+,18+/m1/s1
InChIKey
KBSXJBBFQODDTQ-RYRKJORJSA-N
Compound name
(8S,13S,14S)-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

35
Patents

268.14633 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.15361 162.3
[M+Na]+ 291.13555 169.9
[M-H]- 267.13905 167.8
[M+NH4]+ 286.18015 185.6
[M+K]+ 307.10949 164.2
[M+H-H2O]+ 251.14359 155.9
[M+HCOO]- 313.14453 177.3
[M+CH3COO]- 327.16018 173.7
[M+Na-2H]- 289.12100 165.0
[M]+ 268.14578 158.1
[M]- 268.14688 158.1
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