CID 44154126

Einecs 280-247-0

Structural Information

Molecular Formula
C56H47N21O11S3
SMILES
C1=CC(=CC=C1NC2=C(C=C(C=C2)N=NC3=C(C4=C(C=C3)C(=C(C(=C4S(=O)(=O)O)O)N=NC5=C(C=C(C=C5)N)N)N=NC6=C(C=C(C=C6)N)N)N=NC7=C(C=C(C=C7)N)N)S(=O)(=O)O)N=NC8=C(C=C9C=CC(=CC9=C8O)N=NC1=C(C=C(C=C1)N)N)S(=O)(=O)O
InChI
InChI=1S/C56H47N21O11S3/c57-27-2-13-41(37(61)20-27)69-67-33-6-1-26-19-48(90(83,84)85)52(54(78)36(26)24-33)76-66-32-9-7-31(8-10-32)65-45-17-11-34(25-47(45)89(80,81)82)68-73-46-18-12-35-49(51(46)75-71-43-15-4-29(59)22-39(43)63)56(91(86,87)88)55(79)53(77-72-44-16-5-30(60)23-40(44)64)50(35)74-70-42-14-3-28(58)21-38(42)62/h1-25,65,78-79H,57-64H2,(H,80,81,82)(H,83,84,85)(H,86,87,88)
InChIKey
ZYWZPNLPDZADLA-UHFFFAOYSA-N
Compound name
3,4,8-tris[(2,4-diaminophenyl)diazenyl]-7-[[4-[4-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]anilino]-3-sulfophenyl]diazenyl]-2-hydroxynaphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1285.2926 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1286.2999 333.6
[M+Na]+ 1308.2818 343.7
[M-H]- 1284.2853 340.0
[M+NH4]+ 1303.3264 340.1
[M+K]+ 1324.2558 341.6
[M+H-H2O]+ 1268.2899 319.3
[M+HCOO]- 1330.2908 338.5
[M+CH3COO]- 1344.3065 338.5
[M+Na-2H]- 1306.2673 374.8
[M]+ 1285.2921 375.7
[M]- 1285.2931 375.7
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.