CID 135565519

Direct blue 74

Structural Information

Molecular Formula
C36H25N7O13S4
SMILES
C1=CC(=CC(=C1)S(=O)(=O)O)N=NC2=C3C=C(C=CC3=C(C=C2)N=NC4=C5C=C(C=CC5=C(C=C4)N=NC6=C(C=C7C=C(C=CC7=C6O)N)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C36H25N7O13S4/c37-20-4-7-25-19(14-20)15-34(60(54,55)56)35(36(25)44)43-42-31-11-13-33(29-18-24(59(51,52)53)6-9-27(29)31)41-40-30-10-12-32(28-17-23(58(48,49)50)5-8-26(28)30)39-38-21-2-1-3-22(16-21)57(45,46)47/h1-18,44H,37H2,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKey
OUGKIRVIHHTKEZ-UHFFFAOYSA-N
Compound name
7-amino-4-hydroxy-3-[[6-sulfo-4-[[6-sulfo-4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

891.0393 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 892.04658 285.5
[M+Na]+ 914.02852 300.3
[M-H]- 890.03202 290.8
[M+NH4]+ 909.07312 293.3
[M+K]+ 930.00246 287.9
[M+H-H2O]+ 874.03656 272.8
[M+HCOO]- 936.03750 293.7
[M+CH3COO]- 950.05315 295.8
[M+Na-2H]- 912.01397 309.8
[M]+ 891.03875 331.9
[M]- 891.03985 331.9
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.