CID 461799

Nsc667955

Structural Information

Molecular Formula
C15H14O21S5
SMILES
C1C(C(OC2=C1C(=CC(=C2)OS(=O)(=O)O)OS(=O)(=O)O)C3=CC(=C(C=C3)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C15H14O21S5/c16-37(17,18)32-8-4-11-9(12(5-8)34-39(22,23)24)6-14(36-41(28,29)30)15(31-11)7-1-2-10(33-38(19,20)21)13(3-7)35-40(25,26)27/h1-5,14-15H,6H2,(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)
InChIKey
DUBGYLQUPCECLW-UHFFFAOYSA-N
Compound name
[2-(3,4-disulfooxyphenyl)-3,5-disulfooxy-3,4-dihydro-2H-chromen-7-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

689.8631 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.87038 202.5
[M+Na]+ 712.85232 213.0
[M-H]- 688.85582 204.2
[M+NH4]+ 707.89692 207.2
[M+K]+ 728.82626 200.5
[M+H-H2O]+ 672.86036 196.5
[M+HCOO]- 734.86130 209.7
[M+CH3COO]- 748.87695 247.4
[M+Na-2H]- 710.83777 218.2
[M]+ 689.86255 220.8
[M]- 689.86365 220.8
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.