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 264.7
[M+Na]+ 914.02852 272.6
[M+NH4]+ 909.07312 270.2
[M+K]+ 930.00246 270.0
[M-H]- 890.03202 265.5
[M+Na-2H]- 912.01397 291.0
[M]+ 891.03875 268.8
[M]- 891.03985 268.8
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.