CID 54680443

Nsc677228

Structural Information

Molecular Formula
C19H22O6
SMILES
CCOC(=O)C1=C(C2C3CC4C2C(=C(C5C4C3C51)C(=O)OCC)O)O
InChI
InChI=1S/C19H22O6/c1-3-24-18(22)14-12-8-6-5-7-9(8)13(12)15(19(23)25-4-2)17(21)11(7)10(6)16(14)20/h6-13,20-21H,3-5H2,1-2H3
InChIKey
GDMNLDOPKZZEJL-UHFFFAOYSA-N
Compound name
diethyl 3,6-dihydroxypentacyclo[6.5.0.04,12.05,10.09,13]trideca-2,6-diene-2,7-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.14163 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.14891 188.2
[M+Na]+ 369.13085 191.3
[M-H]- 345.13435 188.1
[M+NH4]+ 364.17545 202.3
[M+K]+ 385.10479 191.7
[M+H-H2O]+ 329.13889 180.4
[M+HCOO]- 391.13983 195.8
[M+CH3COO]- 405.15548 220.0
[M+Na-2H]- 367.11630 185.5
[M]+ 346.14108 203.3
[M]- 346.14218 203.3
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.