CID 73557376

203399-48-8

Structural Information

Molecular Formula
C20H19N3O8S2
SMILES
CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=NC4=C(O3)C(=CC(=C4)S(=O)(=O)N)S(=O)(=O)O
InChI
InChI=1S/C20H19N3O8S2/c1-3-23(4-2)12-6-5-11-7-14(20(24)30-16(11)8-12)19-22-15-9-13(32(21,25)26)10-17(18(15)31-19)33(27,28)29/h5-10H,3-4H2,1-2H3,(H2,21,25,26)(H,27,28,29)
InChIKey
LSPGGVCFQKDPFI-UHFFFAOYSA-N
Compound name
2-[7-(diethylamino)-2-oxochromen-3-yl]-5-sulfamoyl-1,3-benzoxazole-7-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.06137 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.06865 211.4
[M+Na]+ 516.05059 222.0
[M+NH4]+ 511.09519 214.7
[M+K]+ 532.02453 218.0
[M-H]- 492.05409 215.0
[M+Na-2H]- 514.03604 214.4
[M]+ 493.06082 214.7
[M]- 493.06192 214.7
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.