CID 364825

Nsc631584

Structural Information

Molecular Formula
C18H16O5
SMILES
CC(C)(C=C)C1=CC(=C2C(=C1O)C(=O)C3=C(O2)C(=CC=C3)O)O
InChI
InChI=1S/C18H16O5/c1-4-18(2,3)10-8-12(20)17-13(15(10)22)14(21)9-6-5-7-11(19)16(9)23-17/h4-8,19-20,22H,1H2,2-3H3
InChIKey
ZLVHCWPTRLJYOL-UHFFFAOYSA-N
Compound name
1,4,5-trihydroxy-2-(2-methylbut-3-en-2-yl)xanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

312.09976 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.107036 169.8
[M+Na]+ 335.088978 181.5
[M-H]- 311.092484 173.7
[M+NH4]+ 330.133583 184.2
[M+K]+ 351.062918 177.5
[M+H-H2O]+ 295.097020 163.7
[M+HCOO]- 357.097961 186.3
[M+CH3COO]- 371.113611 203.5
[M+Na-2H]- 333.074426 176.8
[M]+ 312.09921142 174.7
[M]- 312.10030858 174.7
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

No patent data available for this compound.