CID 93384

2,7-naphthalenedisulfonic acid, 3-(2-(3,3'-dimethyl-4'-(2-(4-(((4-methylphenyl)sulfonyl)oxy)phenyl)diazenyl)(1,1'-biphenyl)-4-yl)diazenyl)-4-hydroxy-5-(((4-methylphenyl)sulfonyl)oxy)-, sodium salt (1:2)

Structural Information

Molecular Formula
C44H36N4O13S4
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=C(C=C(C=C3)C4=CC(=C(C=C4)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)OS(=O)(=O)C7=CC=C(C=C7)C)O)C)C
InChI
InChI=1S/C44H36N4O13S4/c1-26-5-15-35(16-6-26)64(56,57)60-34-13-11-33(12-14-34)45-46-38-19-9-30(21-28(38)3)31-10-20-39(29(4)22-31)47-48-43-41(63(53,54)55)24-32-23-37(62(50,51)52)25-40(42(32)44(43)49)61-65(58,59)36-17-7-27(2)8-18-36/h5-25,49H,1-4H3,(H,50,51,52)(H,53,54,55)
InChIKey
NGWNNXZMJJDFAT-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[[2-methyl-4-[3-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]-5-(4-methylphenyl)sulfonyloxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

956.11615 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 957.12343 285.8
[M+Na]+ 979.10537 303.2
[M-H]- 955.10887 293.2
[M+NH4]+ 974.14997 294.4
[M+K]+ 995.07931 284.7
[M+H-H2O]+ 939.11341 271.9
[M+HCOO]- 1001.1144 295.0
[M+CH3COO]- 1015.1300 297.1
[M+Na-2H]- 977.09082 309.0
[M]+ 956.11560 332.0
[M]- 956.11670 332.0
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.