CID 385086

Nsc676013

Structural Information

Molecular Formula
C15H10O22S5
SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C15H10O22S5/c16-13-12-10(4-7(33-38(17,18)19)5-11(12)36-41(26,27)28)32-14(15(13)37-42(29,30)31)6-1-2-8(34-39(20,21)22)9(3-6)35-40(23,24)25/h1-5H,(H,17,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)(H,29,30,31)
InChIKey
SESHBMYRSDFCJE-UHFFFAOYSA-N
Compound name
[2-(3,4-disulfooxyphenyl)-4-oxo-3,5-disulfooxychromen-7-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

701.8267 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.83398 202.9
[M+Na]+ 724.81592 214.1
[M-H]- 700.81942 205.7
[M+NH4]+ 719.86052 208.1
[M+K]+ 740.78986 200.6
[M+H-H2O]+ 684.82396 197.4
[M+HCOO]- 746.82490 210.6
[M+CH3COO]- 760.84055 249.8
[M+Na-2H]- 722.80137 218.6
[M]+ 701.82615 223.1
[M]- 701.82725 223.1
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.