CID 175377

73003-81-3

Structural Information

Molecular Formula
C39H25N6O14S3
SMILES
CCOC(=O)C1=CC(=C(C(=C1)OS(=O)(=O)C2=CC=CC3=C2C=CC(=C3O)[N+]#N)OS(=O)(=O)C4=CC=CC5=C4C=CC(=C5O)[N+]#N)OS(=O)(=O)C6=CC=CC7=C6C=CC(=C7O)[N+]#N
InChI
InChI=1S/C39H22N6O14S3/c1-2-56-39(49)20-18-30(57-60(50,51)32-9-3-6-24-21(32)12-15-27(43-40)35(24)46)38(59-62(54,55)34-11-5-8-26-23(34)14-17-29(45-42)37(26)48)31(19-20)58-61(52,53)33-10-4-7-25-22(33)13-16-28(44-41)36(25)47/h3-19H,2H2,1H3/p+3
InChIKey
HLAAGTOTKUVPJQ-UHFFFAOYSA-Q
Compound name
5-[2,3-bis[(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxy]-5-ethoxycarbonylphenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

897.0591 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 898.06638 310.1
[M+Na]+ 920.04832 309.9
[M+NH4]+ 915.09292 310.6
[M+K]+ 936.02226 310.7
[M-H]- 896.05182 308.7
[M+Na-2H]- 918.03377 316.5
[M]+ 897.05855 310.2
[M]- 897.05965 310.2
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.