CID 16131217

13217-74-8

Structural Information

Molecular Formula
C48H32N6O16S2
SMILES
C1=CC(=CC(=C1)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=C(C=C(C=C4)C5=CC(=C(C=C5)N=NC6=C(C=C7C=C(C=CC7=C6O)NC8=CC=CC(=C8)C(=O)O)S(=O)(=O)O)C(=O)O)C(=O)O)S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C48H32N6O16S2/c55-43-33-11-9-31(49-29-5-1-3-25(15-29)45(57)58)17-27(33)21-39(71(65,66)67)41(43)53-51-37-13-7-23(19-35(37)47(61)62)24-8-14-38(36(20-24)48(63)64)52-54-42-40(72(68,69)70)22-28-18-32(10-12-34(28)44(42)56)50-30-6-2-4-26(16-30)46(59)60/h1-22,49-50,55-56H,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66,67)(H,68,69,70)
InChIKey
QGMCUSGZWDBDMA-UHFFFAOYSA-N
Compound name
2-[[6-(3-carboxyanilino)-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-[3-carboxy-4-[[6-(3-carboxyanilino)-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

1012.1316 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1013.1389 306.2
[M+Na]+ 1035.1208 318.7
[M-H]- 1011.1243 314.5
[M+NH4]+ 1030.1654 313.8
[M+K]+ 1051.0948 306.0
[M+H-H2O]+ 995.12886 288.4
[M+HCOO]- 1057.1298 313.6
[M+CH3COO]- 1071.1455 315.3
[M+Na-2H]- 1033.1063 336.1
[M]+ 1012.1311 354.0
[M]- 1012.1321 354.0
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.