CID 135853589

70833-48-6

Structural Information

Molecular Formula
C38H35N11O9S2
SMILES
CC1=CC(=C(C=C1N=NC2=CC=C(C=C2)N)OC)N=NC3=C(C4=C(C(=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N=NC5=C(C=C(C(=C5)C)N=NC6=CC=C(C=C6)N)OC)N)O
InChI
InChI=1S/C38H35N11O9S2/c1-19-13-28(30(57-3)17-26(19)44-42-24-9-5-22(39)6-10-24)46-48-36-32(59(51,52)53)15-21-16-33(60(54,55)56)37(38(50)34(21)35(36)41)49-47-29-14-20(2)27(18-31(29)58-4)45-43-25-11-7-23(40)8-12-25/h5-18,50H,39-41H2,1-4H3,(H,51,52,53)(H,54,55,56)
InChIKey
FAXYUKBWYRTQBT-UHFFFAOYSA-N
Compound name
4-amino-3,6-bis[[4-[(4-aminophenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

853.20605 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 854.21333 276.2
[M+Na]+ 876.19527 282.5
[M+NH4]+ 871.23987 282.0
[M+K]+ 892.16921 277.2
[M-H]- 852.19877 276.6
[M+Na-2H]- 874.18072 300.7
[M]+ 853.20550 280.7
[M]- 853.20660 280.7
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.