CID 10955154

(4ar,6as,9as,9bs)-6a-methyldecahydrocyclopenta(f)chromene-3,7-dione

Structural Information

Molecular Formula
C13H18O3
SMILES
C[C@]12CC[C@@H]3[C@H]([C@@H]1CCC2=O)CCC(=O)O3
InChI
InChI=1S/C13H18O3/c1-13-7-6-10-8(2-5-12(15)16-10)9(13)3-4-11(13)14/h8-10H,2-7H2,1H3/t8-,9-,10+,13-/m0/s1
InChIKey
IFSUJJKLAULFLL-XHSYRHOGSA-N
Compound name
(4aR,6aS,9aS,9bS)-6a-methyl-2,4a,5,6,8,9,9a,9b-octahydro-1H-cyclopenta[f]chromene-3,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

222.1256 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.13288 148.2
[M+Na]+ 245.11482 154.8
[M-H]- 221.11832 153.3
[M+NH4]+ 240.15942 171.1
[M+K]+ 261.08876 152.9
[M+H-H2O]+ 205.12286 143.5
[M+HCOO]- 267.12380 163.1
[M+CH3COO]- 281.13945 188.2
[M+Na-2H]- 243.10027 151.9
[M]+ 222.12505 144.1
[M]- 222.12615 144.1
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

patents stripe