CID 114862

3,4-estrone quinone

Structural Information

Molecular Formula
C18H20O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=O)C4=O
InChI
InChI=1S/C18H20O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14H,2-3,5,7-9H2,1H3/t11-,12-,14+,18+/m1/s1
InChIKey
REMSDZFYMQQJFD-QDTBLXIISA-N
Compound name
(8R,9S,13S,14S)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,4,17-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

15
References

0
Patents

284.14124 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.14852 164.8
[M+Na]+ 307.13046 172.3
[M-H]- 283.13396 170.2
[M+NH4]+ 302.17506 187.5
[M+K]+ 323.10440 166.9
[M+H-H2O]+ 267.13850 158.8
[M+HCOO]- 329.13944 178.5
[M+CH3COO]- 343.15509 175.9
[M+Na-2H]- 305.11591 166.3
[M]+ 284.14069 160.4
[M]- 284.14179 160.4
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