CID 134159947

Chebi:169005

Structural Information

Molecular Formula
C18H12O10S
SMILES
CC1=CC2=C3C(=CC(=O)C=C3OC(=C2O)C4=CC(=C(C(=C4)O)OS(=O)(=O)O)O)O1
InChI
InChI=1S/C18H12O10S/c1-7-2-10-15-13(26-7)5-9(19)6-14(15)27-17(16(10)22)8-3-11(20)18(12(21)4-8)28-29(23,24)25/h2-6,20-22H,1H3,(H,23,24,25)
InChIKey
XIMSGUZKKJGEFK-UHFFFAOYSA-N
Compound name
[2,6-dihydroxy-4-(4-hydroxy-7-methyl-11-oxo-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.0151 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.02238 189.4
[M+Na]+ 443.00432 200.1
[M-H]- 419.00782 195.3
[M+NH4]+ 438.04892 197.0
[M+K]+ 458.97826 199.9
[M+H-H2O]+ 403.01236 181.8
[M+HCOO]- 465.01330 199.4
[M+CH3COO]- 479.02895 218.7
[M+Na-2H]- 440.98977 197.0
[M]+ 420.01455 200.5
[M]- 420.01565 200.5
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.