CID 135814809

N,n'-bis(4-nitro-2-sulfobenzoyl)-4,4'-diaminostilbene-2,2'-disulfonic acid

Structural Information

Molecular Formula
C46H32N8O22S6
SMILES
C1=CC2=C(C=C(C(=C2N=C1)O)N=NC3=CC(=C(C=C3)C(=O)NC4=CC(=C(C=C4)/C=C/C5=C(C=C(C=C5)NC(=O)C6=C(C=C(C=C6)N=NC7=CC(=C8C=CC=NC8=C7O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C46H32N8O22S6/c55-43-33(21-39(81(71,72)73)29-3-1-15-47-41(29)43)53-51-27-11-13-31(37(19-27)79(65,66)67)45(57)49-25-9-7-23(35(17-25)77(59,60)61)5-6-24-8-10-26(18-36(24)78(62,63)64)50-46(58)32-14-12-28(20-38(32)80(68,69)70)52-54-34-22-40(82(74,75)76)30-4-2-16-48-42(30)44(34)56/h1-22,55-56H,(H,49,57)(H,50,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)/b6-5+,53-51?,54-52?
InChIKey
VNOAMLBICKCXIZ-NNGXHIMTSA-N
Compound name
8-hydroxy-7-[[4-[[4-[(E)-2-[4-[[4-[(8-hydroxy-5-sulfoquinolin-7-yl)diazenyl]-2-sulfobenzoyl]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoyl]-3-sulfophenyl]diazenyl]quinoline-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1239.9955 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1241.0028 303.0
[M+Na]+ 1262.9847 318.1
[M-H]- 1238.9882 310.7
[M+NH4]+ 1258.0293 310.7
[M+K]+ 1278.9587 301.8
[M+H-H2O]+ 1222.9928 292.2
[M+HCOO]- 1284.9937 310.6
[M+CH3COO]- 1299.0094 311.9
[M+Na-2H]- 1260.9702 323.9
[M]+ 1239.9950 344.9
[M]- 1239.9960 344.9
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.