CID 479697

4-[[6-[[6-(4-carboxy-2,3,5,6-tetrafluoro-phenyl)azo-5-hydroxy-7-sulfo-2-naphthyl]carbamoylamino]-1-hydroxy-3-sulfo-2-naphthyl]azo]-2,3,5,6-tetrafluoro-benzoic acid

Structural Information

Molecular Formula
C35H16F8N6O13S2
SMILES
C1=CC2=C(C(=C(C=C2C=C1NC(=O)NC3=CC4=CC(=C(C(=C4C=C3)O)N=NC5=C(C(=C(C(=C5F)F)C(=O)O)F)F)S(=O)(=O)O)S(=O)(=O)O)N=NC6=C(C(=C(C(=C6F)F)C(=O)O)F)F)O
InChI
InChI=1S/C35H16F8N6O13S2/c36-19-17(33(52)53)20(37)24(41)29(23(19)40)48-46-27-15(63(57,58)59)7-9-5-11(1-3-13(9)31(27)50)44-35(56)45-12-2-4-14-10(6-12)8-16(64(60,61)62)28(32(14)51)47-49-30-25(42)21(38)18(34(54)55)22(39)26(30)43/h1-8,50-51H,(H,52,53)(H,54,55)(H2,44,45,56)(H,57,58,59)(H,60,61,62)
InChIKey
BRNDENIGCMPJRJ-UHFFFAOYSA-N
Compound name
4-[[6-[[6-[(4-carboxy-2,3,5,6-tetrafluorophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoylamino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2,3,5,6-tetrafluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

944.0089 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 945.01618 307.2
[M+Na]+ 966.99812 319.6
[M-H]- 943.00162 313.6
[M+NH4]+ 962.04272 314.2
[M+K]+ 982.97206 305.6
[M+H-H2O]+ 927.00616 293.2
[M+HCOO]- 989.00710 314.2
[M+CH3COO]- 1003.0228 316.0
[M+Na-2H]- 964.98357 337.1
[M]+ 944.00835 350.3
[M]- 944.00945 350.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.