CID 16130944

Einecs 269-506-9

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 343.8
[M+Na]+ 1241.2475 353.9
[M-H]- 1217.2510 351.7
[M+NH4]+ 1236.2921 350.0
[M+K]+ 1257.2215 341.9
[M+H-H2O]+ 1201.2556 325.3
[M+HCOO]- 1263.2565 348.9
[M+CH3COO]- 1277.2722 349.7
[M+Na-2H]- 1239.2330 375.6
[M]+ 1218.2578 385.2
[M]- 1218.2588 385.2
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.