CID 165361192

Dtxsid301341355

Structural Information

Molecular Formula
C49H36N10O14S4
SMILES
CC1=CC(=C(C=C1N=NC2=C3C=CC(=CC3=C(C=C2)N=NC4=CC=CC5=C4C=CC=C5S(=O)(=O)O)S(=O)(=O)O)O)N=NC6=C(C=C7C(=C6O)C=CC(=C7N=NC8=C(C=CC(=C8)S(=O)(=O)N)O)NC9=CC=CC=C9)S(=O)(=O)O
InChI
InChI=1S/C49H36N10O14S4/c1-26-21-41(44(61)25-40(26)55-53-37-18-19-38(34-22-29(75(65,66)67)13-15-31(34)37)54-52-36-11-5-10-32-30(36)9-6-12-45(32)76(68,69)70)56-59-48-46(77(71,72)73)24-35-33(49(48)62)16-17-39(51-27-7-3-2-4-8-27)47(35)58-57-42-23-28(74(50,63)64)14-20-43(42)60/h2-25,51,60-62H,1H3,(H2,50,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)
InChIKey
DXSWMANHSKAURG-UHFFFAOYSA-N
Compound name
7-anilino-4-hydroxy-3-[[2-hydroxy-5-methyl-4-[[6-sulfo-4-[(5-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-8-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1116.1295 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1117.1368 297.5
[M+Na]+ 1139.1187 305.9
[M+NH4]+ 1134.1633 304.3
[M+K]+ 1155.0927 302.6
[M-H]- 1115.1222 300.6
[M+Na-2H]- 1137.1042 325.0
[M]+ 1116.1290 303.4
[M]- 1116.1300 303.4
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.