CID 79498

Dianisidine blue

Structural Information

Molecular Formula
C50H40N6O8
SMILES
COC1=CC=CC=C1NC(=O)C2=CC3=CC=CC=C3C(=C2O)N=NC4=C(C=C(C=C4)C5=CC(=C(C=C5)N=NC6=C(C(=CC7=CC=CC=C76)C(=O)NC8=CC=CC=C8OC)O)OC)OC
InChI
InChI=1S/C50H40N6O8/c1-61-41-19-11-9-17-37(41)51-49(59)35-25-31-13-5-7-15-33(31)45(47(35)57)55-53-39-23-21-29(27-43(39)63-3)30-22-24-40(44(28-30)64-4)54-56-46-34-16-8-6-14-32(34)26-36(48(46)58)50(60)52-38-18-10-12-20-42(38)62-2/h5-28,57-58H,1-4H3,(H,51,59)(H,52,60)
InChIKey
KLBVIRPOVIVOLL-UHFFFAOYSA-N
Compound name
3-hydroxy-4-[[4-[4-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-N-(2-methoxyphenyl)naphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

440
Patents

852.2908 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.29808 286.3
[M+Na]+ 875.28002 291.4
[M+NH4]+ 870.32462 290.8
[M+K]+ 891.25396 289.6
[M-H]- 851.28352 286.8
[M+Na-2H]- 873.26547 306.8
[M]+ 852.29025 289.6
[M]- 852.29135 289.6
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