CID 93404

70247-69-7

Structural Information

Molecular Formula
C48H36N6O14S2
SMILES
COC1=C(C=CC(=C1)C2=CC(=C(C=C2)NC(=O)C3=CC(=C(C=C3)N=NC4=C(C=C(C5=CC=CC=C54)S(=O)(=O)O)O)O)OC)NC(=O)C6=CC(=C(C=C6)N=NC7=C(C=C(C8=CC=CC=C87)S(=O)(=O)O)O)O
InChI
InChI=1S/C48H36N6O14S2/c1-67-41-21-25(11-17-35(41)49-47(59)27-13-15-33(37(55)19-27)51-53-45-31-9-5-3-7-29(31)43(23-39(45)57)69(61,62)63)26-12-18-36(42(22-26)68-2)50-48(60)28-14-16-34(38(56)20-28)52-54-46-32-10-6-4-8-30(32)44(24-40(46)58)70(64,65)66/h3-24,55-58H,1-2H3,(H,49,59)(H,50,60)(H,61,62,63)(H,64,65,66)
InChIKey
NGRWUMJSMZLPKC-UHFFFAOYSA-N
Compound name
3-hydroxy-4-[[2-hydroxy-4-[[4-[4-[[3-hydroxy-4-[(2-hydroxy-4-sulfonaphthalen-1-yl)diazenyl]benzoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]carbamoyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

984.1731 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 985.18038 291.9
[M+Na]+ 1007.1623 299.3
[M+NH4]+ 1002.2069 297.9
[M+K]+ 1023.1363 297.2
[M-H]- 983.16582 293.8
[M+Na-2H]- 1005.1478 318.8
[M]+ 984.17255 296.8
[M]- 984.17365 296.8
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.