CID 172711

74082-18-1

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=C(C=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)16-22-15-24(7-10-27(22)40(39)50)43-41(51)21-3-5-23(42)6-4-21)36(65-2)19-32(35)46-45-31-13-12-30(28-11-8-25(17-29(28)31)66(52,53)54)44-48-34-18-26(67(55,56)57)9-14-37(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
WZUZDACYYBBZMW-UHFFFAOYSA-N
Compound name
2-[[4-[[4-[[6-[(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 306.7
[M+Na]+ 1043.0711 320.9
[M-H]- 1019.0746 313.7
[M+NH4]+ 1038.1157 314.5
[M+K]+ 1059.0451 307.8
[M+H-H2O]+ 1003.0792 293.2
[M+HCOO]- 1065.0801 314.4
[M+CH3COO]- 1079.0958 315.9
[M+Na-2H]- 1041.0566 334.3
[M]+ 1020.0814 353.4
[M]- 1020.0824 353.4
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.