CID 483013

4-hydroxy-7-[({5-hydroxy-6-[(2-oxochromen-6-yl)diazenyl]-7-sulfo(2-naphthyl)}amino)carbonylamino]-3-[(2-oxochromen-6-yl)diazenyl]naphthalene-2-sulfonic acid

Structural Information

Molecular Formula
C39H24N6O13S2
SMILES
C1=CC2=C(C(=C(C=C2C=C1NC(=O)NC3=CC4=CC(=C(C(=C4C=C3)O)N=NC5=CC6=C(C=C5)OC(=O)C=C6)S(=O)(=O)O)S(=O)(=O)O)N=NC7=CC8=C(C=C7)OC(=O)C=C8)O
InChI
InChI=1S/C39H24N6O13S2/c46-33-11-1-19-13-25(5-9-29(19)57-33)42-44-35-31(59(51,52)53)17-21-15-23(3-7-27(21)37(35)48)40-39(50)41-24-4-8-28-22(16-24)18-32(60(54,55)56)36(38(28)49)45-43-26-6-10-30-20(14-26)2-12-34(47)58-30/h1-18,48-49H,(H2,40,41,50)(H,51,52,53)(H,54,55,56)
InChIKey
FXIDCBFTDDJMEI-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[[5-hydroxy-6-[(2-oxochromen-6-yl)diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-[(2-oxochromen-6-yl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

848.0843 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 849.09158 286.2
[M+Na]+ 871.07352 297.7
[M-H]- 847.07702 290.6
[M+NH4]+ 866.11812 293.2
[M+K]+ 887.04746 288.7
[M+H-H2O]+ 831.08156 274.9
[M+HCOO]- 893.08250 293.6
[M+CH3COO]- 907.09815 295.9
[M+Na-2H]- 869.05897 312.2
[M]+ 848.08375 332.0
[M]- 848.08485 332.0
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

patents stripe