CID 17056

Direct blue 8

Structural Information

Molecular Formula
C34H26N4O10S2
SMILES
COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O)O)OC)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)O)O
InChI
InChI=1S/C34H26N4O10S2/c1-47-29-15-19(11-13-25(29)35-37-27-17-31(49(41,42)43)21-7-3-5-9-23(21)33(27)39)20-12-14-26(30(16-20)48-2)36-38-28-18-32(50(44,45)46)22-8-4-6-10-24(22)34(28)40/h3-18,39-40H,1-2H3,(H,41,42,43)(H,44,45,46)
InChIKey
HHIMHPSTBORQAB-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

49
Patents

714.109 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.11628 257.1
[M+Na]+ 737.09822 269.9
[M+NH4]+ 732.14282 259.5
[M+K]+ 753.07216 255.4
[M-H]- 713.10172 264.6
[M+Na-2H]- 735.08367 273.1
[M]+ 714.10845 261.9
[M]- 714.10955 261.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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