CID 44259627

Ombuin 3,3'-di-o-sulfate

Structural Information

Molecular Formula
C17H14O13S2
SMILES
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C17H14O13S2/c1-26-9-6-10(18)14-13(7-9)28-16(17(15(14)19)30-32(23,24)25)8-3-4-11(27-2)12(5-8)29-31(20,21)22/h3-7,18H,1-2H3,(H,20,21,22)(H,23,24,25)
InChIKey
UGCKOEITPKGHFI-UHFFFAOYSA-N
Compound name
[5-hydroxy-7-methoxy-2-(4-methoxy-3-sulfooxyphenyl)-4-oxochromen-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.98758 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.99486 198.2
[M+Na]+ 512.97680 205.2
[M-H]- 488.98030 202.5
[M+NH4]+ 508.02140 202.6
[M+K]+ 528.95074 205.1
[M+H-H2O]+ 472.98484 190.6
[M+HCOO]- 534.98578 205.4
[M+CH3COO]- 549.00143 226.7
[M+Na-2H]- 510.96225 206.4
[M]+ 489.98703 211.2
[M]- 489.98813 211.2
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.