CID 21118096

Dtxsid50889983

Structural Information

Molecular Formula
C28H22N6O7S2
SMILES
CC(=O)NC1=CC=C(C=C1)N=NC2=C3C=C(C=CC3=C(C=C2)N=NC4=C5C=C(C=CC5=C(C=C4)N)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C28H22N6O7S2/c1-16(35)30-17-2-4-18(5-3-17)31-32-28-13-12-26(22-9-7-20(15-24(22)28)43(39,40)41)33-34-27-11-10-25(29)21-8-6-19(14-23(21)27)42(36,37)38/h2-15H,29H2,1H3,(H,30,35)(H,36,37,38)(H,39,40,41)
InChIKey
FQIFIVJXPNRWHD-UHFFFAOYSA-N
Compound name
8-[[4-[(4-acetamidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-aminonaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

618.0991 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.10638 235.8
[M+Na]+ 641.08832 240.6
[M-H]- 617.09182 246.7
[M+NH4]+ 636.13292 237.9
[M+K]+ 657.06226 236.9
[M+H-H2O]+ 601.09636 224.2
[M+HCOO]- 663.09730 251.8
[M+CH3COO]- 677.11295 275.4
[M+Na-2H]- 639.07377 249.2
[M]+ 618.09855 242.2
[M]- 618.09965 242.2
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.