CID 136086418

72245-47-7

Structural Information

Molecular Formula
C41H32N8O16S4
SMILES
COC1=CC(=C(C=C1N=NC2=C3C=C(C=CC3=C(C=C2)N=NC4=C(C=CC(=C4)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)OC)N=NC5=C(C=C6C=CC(=CC6=C5O)NC(=O)C7=CC=C(C=C7)N)S(=O)(=O)O
InChI
InChI=1S/C41H32N8O16S4/c1-64-35-20-33(47-49-39-38(69(61,62)63)15-22-5-8-24(16-28(22)40(39)50)43-41(51)21-3-6-23(42)7-4-21)36(65-2)19-32(35)46-45-31-13-12-30(27-11-9-25(17-29(27)31)66(52,53)54)44-48-34-18-26(67(55,56)57)10-14-37(34)68(58,59)60/h3-20,50H,42H2,1-2H3,(H,43,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)
InChIKey
CRHOOABNZALJET-UHFFFAOYSA-N
Compound name
2-[[4-[[4-[[7-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1020.0819 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1021.0892 281.4
[M+Na]+ 1043.0711 289.7
[M+NH4]+ 1038.1157 287.8
[M+K]+ 1059.0451 286.5
[M-H]- 1019.0746 283.3
[M+Na-2H]- 1041.0566 310.1
[M]+ 1020.0814 286.6
[M]- 1020.0824 286.6
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

No patent data available for this compound.