CID 165486

6428-19-9

Structural Information

Molecular Formula
C45H34N8O15S4
SMILES
CCOC1=C(C2=C(C=C(C=C2)S(=O)(=O)O)C(=C1)N=NC3=C4C=C(C=CC4=C(C=C3)N=NC5=CC(=CC=C5)S(=O)(=O)O)S(=O)(=O)O)N=NC6=C(C=C7C=C(C=CC7=C6O)NC(=O)C8=CC(=CC=C8)N)S(=O)(=O)O
InChI
InChI=1S/C45H34N8O15S4/c1-2-68-40-23-39(51-50-38-16-15-37(33-13-10-30(21-35(33)38)70(59,60)61)49-48-28-7-4-8-29(20-28)69(56,57)58)36-22-31(71(62,63)64)11-14-34(36)42(40)52-53-43-41(72(65,66)67)19-25-18-27(9-12-32(25)44(43)54)47-45(55)24-5-3-6-26(46)17-24/h3-23,54H,2,46H2,1H3,(H,47,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)
InChIKey
OCDCIFVDMINDKS-UHFFFAOYSA-N
Compound name
7-[(3-aminobenzoyl)amino]-3-[[2-ethoxy-6-sulfo-4-[[7-sulfo-4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1054.1027 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1055.1100 312.0
[M+Na]+ 1077.0919 326.8
[M-H]- 1053.0954 319.1
[M+NH4]+ 1072.1365 320.2
[M+K]+ 1093.0659 313.8
[M+H-H2O]+ 1037.1000 298.4
[M+HCOO]- 1099.1009 319.9
[M+CH3COO]- 1113.1166 321.2
[M+Na-2H]- 1075.0774 338.9
[M]+ 1054.1022 361.0
[M]- 1054.1032 361.0
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.