CID 68923

Spirorenone

Structural Information

Molecular Formula
C24H28O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1[C@@H]4C[C@@H]4[C@@]25CCC(=O)O5)[C@H]6C[C@H]6C7=CC(=O)C=C[C@]37C
InChI
InChI=1S/C24H28O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h3,6,9,13-16,18,20-21H,4-5,7-8,10-11H2,1-2H3/t13-,14+,15-,16+,18+,20-,21+,22-,23+,24+/m1/s1
InChIKey
NZUIUYWHFPQZBH-HXCATZOESA-N
Compound name
(1R,2R,4R,10R,11S,14S,15S,16S,18S,19S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadeca-5,8-diene-15,5'-oxolane]-2',7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

152
Patents

364.20386 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.211136 192.3
[M+Na]+ 387.193078 200.8
[M-H]- 363.196584 200.1
[M+NH4]+ 382.237683 205.0
[M+K]+ 403.167018 197.7
[M+H-H2O]+ 347.201120 188.4
[M+HCOO]- 409.202061 195.0
[M+CH3COO]- 423.217711 199.1
[M+Na-2H]- 385.178526 190.4
[M]+ 364.20331142 194.8
[M]- 364.20440858 194.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.