CID 137255454

Dtxsid20890445

Structural Information

Molecular Formula
C36H27N9O11S2
SMILES
C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC=C(C=C4)NC(=O)NC5=CC=C(C=C5)N=NC6=CC(=C(C=C6)O)C(=O)O)N)O
InChI
InChI=1S/C36H27N9O11S2/c37-31-30-19(17-29(58(54,55)56)33(34(30)47)45-41-22-4-2-1-3-5-22)16-28(57(51,52)53)32(31)44-42-24-12-8-21(9-13-24)39-36(50)38-20-6-10-23(11-7-20)40-43-25-14-15-27(46)26(18-25)35(48)49/h1-18,46-47H,37H2,(H,48,49)(H2,38,39,50)(H,51,52,53)(H,54,55,56)
InChIKey
MRHVPSYWIMIJBL-UHFFFAOYSA-N
Compound name
5-[[4-[[4-[(1-amino-8-hydroxy-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

825.12714 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 826.13442 284.2
[M+Na]+ 848.11636 294.6
[M-H]- 824.11986 288.3
[M+NH4]+ 843.16096 290.5
[M+K]+ 864.09030 286.6
[M+H-H2O]+ 808.12440 266.5
[M+HCOO]- 870.12534 290.7
[M+CH3COO]- 884.14099 293.0
[M+Na-2H]- 846.10181 316.5
[M]+ 825.12659 329.6
[M]- 825.12769 329.6
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.