CID 157009946

Rothin b

Structural Information

Molecular Formula
C15H20O4
SMILES
CC12CCCC(=C)C1(C3C(C(C2)O)C(=C)C(=O)O3)O
InChI
InChI=1S/C15H20O4/c1-8-5-4-6-14(3)7-10(16)11-9(2)13(17)19-12(11)15(8,14)18/h10-12,16,18H,1-2,4-7H2,3H3
InChIKey
CMVJNYSIDKGGLC-UHFFFAOYSA-N
Compound name
4,9a-dihydroxy-5a-methyl-3,9-dimethylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.13617 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.14345 158.0
[M+Na]+ 287.12539 166.1
[M-H]- 263.12889 161.0
[M+NH4]+ 282.16999 180.3
[M+K]+ 303.09933 162.1
[M+H-H2O]+ 247.13343 154.9
[M+HCOO]- 309.13437 169.3
[M+CH3COO]- 323.15002 193.3
[M+Na-2H]- 285.11084 160.5
[M]+ 264.13562 153.2
[M]- 264.13672 153.2
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.