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]+ 313.10704 169.8
[M+Na]+ 335.08898 181.5
[M-H]- 311.09248 173.7
[M+NH4]+ 330.13358 184.2
[M+K]+ 351.06292 177.5
[M+H-H2O]+ 295.09702 163.7
[M+HCOO]- 357.09796 186.3
[M+CH3COO]- 371.11361 203.5
[M+Na-2H]- 333.07443 176.8
[M]+ 312.09921 174.7
[M]- 312.10031 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.