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

633
Patents

306.11035 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.11763 165.6
[M+Na]+ 329.09957 171.8
[M-H]- 305.10307 174.4
[M+NH4]+ 324.14417 183.1
[M+K]+ 345.07351 170.5
[M+H-H2O]+ 289.10761 161.9
[M+HCOO]- 351.10855 178.5
[M+CH3COO]- 365.12420 204.4
[M+Na-2H]- 327.08502 163.7
[M]+ 306.10980 162.6
[M]- 306.11090 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