CID 16130944

68259-04-1

Structural Information

Molecular Formula
C56H50N8O20S2
SMILES
COCCOC(=O)NC1=CC=C(C=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=C(C=C8)NC(=O)OCCOC)S(=O)(=O)O)OCC(=O)O)OCC(=O)O)S(=O)(=O)O
InChI
InChI=1S/C56H50N8O20S2/c1-79-19-21-81-55(71)59-37-9-5-35(6-10-37)57-39-13-15-41-33(23-39)27-47(85(73,74)75)51(53(41)69)63-61-43-17-3-31(25-45(43)83-29-49(65)66)32-4-18-44(46(26-32)84-30-50(67)68)62-64-52-48(86(76,77)78)28-34-24-40(14-16-42(34)54(52)70)58-36-7-11-38(12-8-36)60-56(72)82-22-20-80-2/h3-18,23-28,57-58,69-70H,19-22,29-30H2,1-2H3,(H,59,71)(H,60,72)(H,65,66)(H,67,68)(H,73,74,75)(H,76,77,78)
InChIKey
YCNADHYKWLHUMH-UHFFFAOYSA-N
Compound name
2-[5-[3-(carboxymethoxy)-4-[[1-hydroxy-6-[4-(2-methoxyethoxycarbonylamino)anilino]-3-sulfonaphthalen-2-yl]diazenyl]phenyl]-2-[[1-hydroxy-6-[4-(2-methoxyethoxycarbonylamino)anilino]-3-sulfonaphthalen-2-yl]diazenyl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1218.2583 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1219.2656 328.3
[M+Na]+ 1241.2475 336.8
[M+NH4]+ 1236.2921 336.0
[M+K]+ 1257.2215 332.3
[M-H]- 1217.2510 332.5
[M+Na-2H]- 1239.2330 357.9
[M]+ 1218.2578 335.4
[M]- 1218.2588 335.4
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.