CID 136192445

70236-52-1

Structural Information

Molecular Formula
C34H23ClN6O15S3
SMILES
C1=CC=C(C(=C1)C(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=C(C(=CC(=C6)S(=O)(=O)O)Cl)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C34H23ClN6O15S3/c35-23-13-19(57(48,49)50)14-25(32(23)44)39-41-29-27(59(54,55)56)12-16-10-18(6-8-21(16)31(29)43)37-34(47)36-17-5-7-20-15(9-17)11-26(58(51,52)53)28(30(20)42)40-38-24-4-2-1-3-22(24)33(45)46/h1-14,42-44H,(H,45,46)(H2,36,37,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKey
RDYPWIMLGAGCJN-UHFFFAOYSA-N
Compound name
2-[[6-[[6-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoylamino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

886.0072 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.01448 265.9
[M+Na]+ 908.99642 278.7
[M-H]- 884.99992 271.6
[M+NH4]+ 904.04102 273.1
[M+K]+ 924.97036 267.0
[M+H-H2O]+ 869.00446 252.1
[M+HCOO]- 931.00540 273.9
[M+CH3COO]- 945.02105 276.7
[M+Na-2H]- 906.98187 294.4
[M]+ 886.00665 308.3
[M]- 886.00775 308.3
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.