CID 99114

4-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione

Structural Information

Molecular Formula
C15H18O4
SMILES
CC1C2C(CC(=C3C(C2OC1=O)C(=CC3=O)C)C)O
InChI
InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3
InChIKey
YMUOZXZDDBRJEP-UHFFFAOYSA-N
Compound name
4-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

38
Patents

262.1205 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.12778 156.6
[M+Na]+ 285.10972 165.4
[M-H]- 261.11322 163.8
[M+NH4]+ 280.15432 176.9
[M+K]+ 301.08366 165.5
[M+H-H2O]+ 245.11776 154.7
[M+HCOO]- 307.11870 174.0
[M+CH3COO]- 321.13435 199.3
[M+Na-2H]- 283.09517 156.0
[M]+ 262.11995 156.0
[M]- 262.12105 156.0
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