CID 135850404

Dtxsid301015126

Structural Information

Molecular Formula
C34H23ClN8O14S3
SMILES
C1=CC=C(C(=C1)C(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC4=NC(=NC(=N4)Cl)NC5=C(C=C(C=C5)/C=C/C6=C(C=C(C=C6)[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C34H23ClN8O14S3/c35-32-38-33(36-20-9-11-22-19(14-20)15-28(60(55,56)57)29(30(22)44)42-41-24-4-2-1-3-23(24)31(45)46)40-34(39-32)37-25-12-6-17(13-27(25)59(52,53)54)5-7-18-8-10-21(43(47)48)16-26(18)58(49,50)51/h1-16,44H,(H,45,46)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H2,36,37,38,39,40)/b7-5+,42-41?
InChIKey
JTPKFBKRTCLXSW-OGSTVMORSA-N
Compound name
2-[[6-[[4-chloro-6-[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-2-sulfoanilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

898.01843 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 899.02571 243.0
[M+Na]+ 921.00765 256.3
[M-H]- 897.01115 246.4
[M+NH4]+ 916.05225 250.3
[M+K]+ 936.98159 241.1
[M+H-H2O]+ 881.01569 229.3
[M+HCOO]- 943.01663 251.6
[M+CH3COO]- 957.03228 254.8
[M+Na-2H]- 918.99310 272.1
[M]+ 898.01788 294.1
[M]- 898.01898 294.1
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

No patent data available for this compound.