CID 79716

5610-94-6

Structural Information

Molecular Formula
C43H25N6O13S3
SMILES
C1=CC=C(C=C1)C(=O)C2=C(C(=C(C=C2)OS(=O)(=O)C3=CC=CC4=C3C=CC(=C4O)[N+]#N)OS(=O)(=O)C5=CC=CC6=C5C=CC(=C6O)[N+]#N)OS(=O)(=O)C7=CC=CC8=C7C=CC(=C8O)[N+]#N
InChI
InChI=1S/C43H22N6O13S3/c44-47-31-19-15-24-27(39(31)51)9-4-12-35(24)63(54,55)60-34-22-18-30(38(50)23-7-2-1-3-8-23)42(61-64(56,57)36-13-5-10-28-25(36)16-20-32(48-45)40(28)52)43(34)62-65(58,59)37-14-6-11-29-26(37)17-21-33(49-46)41(29)53/h1-22H/p+3
InChIKey
IYBMFZHGMIRLPI-UHFFFAOYSA-Q
Compound name
5-[4-benzoyl-2,3-bis[(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxy]phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

76
Patents

929.06415 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 930.07143 311.8
[M+Na]+ 952.05337 311.7
[M+NH4]+ 947.09797 312.4
[M+K]+ 968.02731 312.6
[M-H]- 928.05687 310.6
[M+Na-2H]- 950.03882 318.2
[M]+ 929.06360 312.0
[M]- 929.06470 312.0
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.