CID 67021

67939-43-9

Structural Information

Molecular Formula
C34H27N5O17S5
SMILES
CC1=CC(=C(C=C1N=NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C=C3OS(=O)(=O)C4=CC=CC=C4)S(=O)(=O)O)OC)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)N)O
InChI
InChI=1S/C34H27N5O17S5/c1-17-8-26(37-39-33-30(60(50,51)52)12-19-11-21(57(41,42)43)13-24(35)31(19)34(33)40)28(55-2)16-25(17)36-38-27-14-22(58(44,45)46)9-18-10-23(59(47,48)49)15-29(32(18)27)56-61(53,54)20-6-4-3-5-7-20/h3-16,40H,35H2,1-2H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)
InChIKey
ZATSCOAQBZUOPT-UHFFFAOYSA-N
Compound name
5-amino-3-[[4-[[8-(benzenesulfonyloxy)-3,6-disulfonaphthalen-1-yl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

937.00055 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 938.00783 274.9
[M+Na]+ 959.98977 290.5
[M-H]- 935.99327 281.3
[M+NH4]+ 955.03437 282.8
[M+K]+ 975.96371 275.4
[M+H-H2O]+ 919.99781 264.8
[M+HCOO]- 981.99875 283.5
[M+CH3COO]- 996.01440 285.8
[M+Na-2H]- 957.97522 297.3
[M]+ 937.00000 316.3
[M]- 937.00110 316.3
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.