CID 11077626

122640-83-9

Structural Information

Molecular Formula
C16H18O6
SMILES
C1CC2C(CC1C3CCC4C(C3)C(=O)OC4=O)C(=O)OC2=O
InChI
InChI=1S/C16H18O6/c17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18/h7-12H,1-6H2
InChIKey
SNHKMHUMILUWSJ-UHFFFAOYSA-N
Compound name
5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

772
Patents

306.11035 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.117626 165.6
[M+Na]+ 329.099568 171.8
[M-H]- 305.103074 174.4
[M+NH4]+ 324.144173 183.1
[M+K]+ 345.073508 170.5
[M+H-H2O]+ 289.107610 161.9
[M+HCOO]- 351.108551 178.5
[M+CH3COO]- 365.124201 204.4
[M+Na-2H]- 327.085016 163.7
[M]+ 306.10980142 162.6
[M]- 306.11089858 162.6
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