CID 175377

Einecs 277-206-4

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
2
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]+ 898.066376 310.3
[M+Na]+ 920.048318 315.5
[M-H]- 896.051824 304.2
[M+NH4]+ 915.092923 311.5
[M+K]+ 936.022258 308.8
[M+H-H2O]+ 880.056360 304.3
[M+HCOO]- 942.057301 311.6
[M+CH3COO]- 956.072951 268.2
[M+Na-2H]- 918.033766 318.2
[M]+ 897.05855142 334.1
[M]- 897.05964858 334.1
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.