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]+ 365.21114 192.3
[M+Na]+ 387.19308 200.8
[M-H]- 363.19658 200.1
[M+NH4]+ 382.23768 205.0
[M+K]+ 403.16702 197.7
[M+H-H2O]+ 347.20112 188.4
[M+HCOO]- 409.20206 195.0
[M+CH3COO]- 423.21771 199.1
[M+Na-2H]- 385.17853 190.4
[M]+ 364.20331 194.8
[M]- 364.20441 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.