CID 172152

Einecs 270-630-0

Structural Information

Molecular Formula
C45H32N10O13S4
SMILES
C1=CC(=CC=C1N=NC2=CC=C(C=C2)S(=O)(=O)O)N=NC3=C4C=C(C=CC4=C(C=C3)NC(=O)NC5=C6C=CC(=CC6=C(C=C5)N=NC7=CC=C(C=C7)N=NC8=CC=C(C=C8)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C45H32N10O13S4/c56-45(46-41-21-23-43(39-25-35(71(63,64)65)17-19-37(39)41)54-52-29-5-1-27(2-6-29)48-50-31-9-13-33(14-10-31)69(57,58)59)47-42-22-24-44(40-26-36(72(66,67)68)18-20-38(40)42)55-53-30-7-3-28(4-8-30)49-51-32-11-15-34(16-12-32)70(60,61)62/h1-26H,(H2,46,47,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)
InChIKey
AQTOWVAJNCRYCE-UHFFFAOYSA-N
Compound name
8-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-5-[[6-sulfo-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalen-1-yl]carbamoylamino]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1048.1033 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1049.1106 289.1
[M+Na]+ 1071.0925 297.7
[M+NH4]+ 1066.1371 295.9
[M+K]+ 1087.0665 293.4
[M-H]- 1047.0960 291.8
[M+Na-2H]- 1069.0780 316.8
[M]+ 1048.1028 294.9
[M]- 1048.1038 294.9
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.