CID 496111

Nsc679692

Structural Information

Molecular Formula
C18H20O6
SMILES
C1CC(C2C(C1)(CCC34C2(O3)C(C5=C(C4=O)C(=CC=C5)O)O)O)O
InChI
InChI=1S/C18H20O6/c19-10-4-1-3-9-12(10)15(22)17-8-7-16(23)6-2-5-11(20)13(16)18(17,24-17)14(9)21/h1,3-4,11,13-14,19-21,23H,2,5-8H2
InChIKey
PBQWAAHZOCZCMB-UHFFFAOYSA-N
Compound name
3,7,13,18-tetrahydroxy-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-12(17),13,15-trien-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.12598 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.13326 174.7
[M+Na]+ 355.11520 184.1
[M-H]- 331.11870 179.0
[M+NH4]+ 350.15980 188.6
[M+K]+ 371.08914 181.7
[M+H-H2O]+ 315.12324 169.3
[M+HCOO]- 377.12418 180.1
[M+CH3COO]- 391.13983 183.6
[M+Na-2H]- 353.10065 181.3
[M]+ 332.12543 174.6
[M]- 332.12653 174.6
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

No patent data available for this compound.