CID 136171057

Dtxsid60888144

Structural Information

Molecular Formula
C41H32N8O8S2
SMILES
CC1=CC=CC=C1NC2=CC(=C(C=C2)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C(C=C6C=C(C(=C(C6=C5N)O)N=NC7=CC=CC=C7)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C41H32N8O8S2/c1-24-7-5-6-10-32(24)43-31-19-20-33(34(50)23-31)47-44-29-15-11-25(12-16-29)26-13-17-30(18-14-26)46-48-39-35(58(52,53)54)21-27-22-36(59(55,56)57)40(41(51)37(27)38(39)42)49-45-28-8-3-2-4-9-28/h2-23,43,50-51H,42H2,1H3,(H,52,53,54)(H,55,56,57)
InChIKey
JVMSYEQQZKAERK-UHFFFAOYSA-N
Compound name
4-amino-5-hydroxy-3-[[4-[4-[[2-hydroxy-4-(2-methylanilino)phenyl]diazenyl]phenyl]phenyl]diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

828.17847 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.18575 288.2
[M+Na]+ 851.16769 302.0
[M-H]- 827.17119 292.4
[M+NH4]+ 846.21229 295.5
[M+K]+ 867.14163 291.4
[M+H-H2O]+ 811.17573 270.5
[M+HCOO]- 873.17667 295.8
[M+CH3COO]- 887.19232 298.0
[M+Na-2H]- 849.15314 318.3
[M]+ 828.17792 336.7
[M]- 828.17902 336.7
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.