CID 4624128

Direct blue 78

Structural Information

Molecular Formula
C42H29N7O13S4
SMILES
C1=CC=C(C=C1)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=CC=C(C5=CC=CC=C54)N=NC6=C7C=C(C=CC7=C(C=C6)N=NC8=C(C=CC(=C8)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C42H29N7O13S4/c50-42-29-13-10-26(43-25-6-2-1-3-7-25)20-24(29)21-40(66(60,61)62)41(42)49-47-35-16-15-34(30-8-4-5-9-31(30)35)44-46-37-18-17-36(32-14-11-27(22-33(32)37)63(51,52)53)45-48-38-23-28(64(54,55)56)12-19-39(38)65(57,58)59/h1-23,43,50H,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)
InChIKey
GQDJNDUAWGBKBZ-UHFFFAOYSA-N
Compound name
2-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

967.0706 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 968.07788 278.9
[M+Na]+ 990.05982 287.0
[M+NH4]+ 985.10442 284.6
[M+K]+ 1006.0338 284.4
[M-H]- 966.06332 280.4
[M+Na-2H]- 988.04527 305.2
[M]+ 967.07005 283.4
[M]- 967.07115 283.4
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

patents stripe