CID 52584

Kyselina di-i [czech]

Structural Information

Molecular Formula
C20H15NO8S2
SMILES
C1=CC2=C(C=CC(=C2O)S(=O)(=O)O)C(=C1)NC3=CC4=C(C=C3)C(=C(C=C4)S(=O)(=O)O)O
InChI
InChI=1S/C20H15NO8S2/c22-19-13-6-5-12(10-11(13)4-8-17(19)30(24,25)26)21-16-3-1-2-15-14(16)7-9-18(20(15)23)31(27,28)29/h1-10,21-23H,(H,24,25,26)(H,27,28,29)
InChIKey
KDAAAKLXBBPAHF-UHFFFAOYSA-N
Compound name
1-hydroxy-5-[(5-hydroxy-6-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.0239 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.03118 197.6
[M+Na]+ 484.01312 205.5
[M-H]- 460.01662 200.4
[M+NH4]+ 479.05772 204.9
[M+K]+ 499.98706 199.7
[M+H-H2O]+ 444.02116 190.8
[M+HCOO]- 506.02210 203.9
[M+CH3COO]- 520.03775 223.5
[M+Na-2H]- 481.99857 207.1
[M]+ 461.02335 202.8
[M]- 461.02445 202.8
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.