CID 136086378

72379-55-6

Structural Information

Molecular Formula
C30H21N5O18S4
SMILES
C1=CC(=C(C=C1N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NS(=O)(=O)C4=CC(=C(C=C4)O)C(=O)O)O)S(=O)(=O)O)N=NC5=CC(=C(C=C5)O)C(=O)O
InChI
InChI=1S/C30H21N5O18S4/c36-22-5-2-14(9-18(22)29(39)40)31-33-20-4-1-15(10-24(20)56(48,49)50)32-34-27-25(57(51,52)53)8-13-7-17(55(45,46)47)12-21(26(13)28(27)38)35-54(43,44)16-3-6-23(37)19(11-16)30(41)42/h1-12,35-38H,(H,39,40)(H,41,42)(H,45,46,47)(H,48,49,50)(H,51,52,53)
InChIKey
BTQOFIDWSFEGPP-UHFFFAOYSA-N
Compound name
5-[[4-[[8-[(3-carboxy-4-hydroxyphenyl)sulfonylamino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-2-sulfophenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

866.97644 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.98372 249.2
[M+Na]+ 889.96566 256.9
[M+NH4]+ 885.01026 254.6
[M+K]+ 905.93960 255.2
[M-H]- 865.96916 249.1
[M+Na-2H]- 887.95111 278.5
[M]+ 866.97589 253.0
[M]- 866.97699 253.0
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.