CID 79716

1-naphthalenesulfonic acid, 6-diazo-5,6-dihydro-5-oxo-, 4-benzoyl-1,2,3-benzenetriyl ester

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

84
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 311.1
[M+Na]+ 952.05337 316.7
[M-H]- 928.05687 305.5
[M+NH4]+ 947.09797 312.6
[M+K]+ 968.02731 309.9
[M+H-H2O]+ 912.06141 304.8
[M+HCOO]- 974.06235 312.6
[M+CH3COO]- 988.07800 313.2
[M+Na-2H]- 950.03882 319.0
[M]+ 929.06360 336.0
[M]- 929.06470 336.0
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.