CID 14589063

Isoamberboin

Structural Information

Molecular Formula
C15H20O4
SMILES
CC1C2C(CC1=O)C(=C)CC(C3C2OC(=O)C3C)O
InChI
InChI=1S/C15H20O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7-9,11-14,17H,1,4-5H2,2-3H3
InChIKey
ZAPNUFCAIXITRW-UHFFFAOYSA-N
Compound name
4-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

29
Patents

264.13617 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.14345 158.3
[M+Na]+ 287.12539 165.3
[M-H]- 263.12889 164.5
[M+NH4]+ 282.16999 178.1
[M+K]+ 303.09933 164.8
[M+H-H2O]+ 247.13343 156.3
[M+HCOO]- 309.13437 172.9
[M+CH3COO]- 323.15002 199.4
[M+Na-2H]- 285.11084 155.9
[M]+ 264.13562 154.2
[M]- 264.13672 154.2
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