CID 135429823

Nsc77521

Structural Information

Molecular Formula
C38H26Cl2N8O11S3
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C=C4C=C(C=CC4=C3O)N)S(=O)(=O)O)N=NC5=C(C6=C(C(=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)N=NC7=C(C=CC(=C7)Cl)Cl)N)O
InChI
InChI=1S/C38H26Cl2N8O11S3/c39-22-5-12-27(40)28(17-22)45-46-34-29(60(51,52)53)15-21-16-31(62(57,58)59)36(38(50)32(21)33(34)42)48-44-25-9-3-19(4-10-25)18-1-7-24(8-2-18)43-47-35-30(61(54,55)56)14-20-13-23(41)6-11-26(20)37(35)49/h1-17,49-50H,41-42H2,(H,51,52,53)(H,54,55,56)(H,57,58,59)
InChIKey
FYWLTLAGOQFIBL-UHFFFAOYSA-N
Compound name
5-amino-3-[[4-[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-6-[(2,5-dichlorophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

936.026 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 937.03328 269.0
[M+Na]+ 959.01522 284.4
[M-H]- 935.01872 274.8
[M+NH4]+ 954.05982 277.4
[M+K]+ 974.98916 273.0
[M+H-H2O]+ 919.02326 255.9
[M+HCOO]- 981.02420 278.1
[M+CH3COO]- 995.03985 280.6
[M+Na-2H]- 957.00067 300.6
[M]+ 936.02545 317.1
[M]- 936.02655 317.1
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

patents stripe