CID 163355

83027-55-8

Structural Information

Molecular Formula
C39H27N5O17S4
SMILES
C1=CC=C(C=C1)C(=O)NC2=CC3=C(C=C(C(=C3C(=C2)S(=O)(=O)O)O)N=NC4=C(C=C(C=C4)C5=CC(=C(C=C5)N=NC6=CC(=C7C=CC=C(C7=C6O)S(=O)(=O)O)S(=O)(=O)O)O)O)S(=O)(=O)O
InChI
InChI=1S/C39H27N5O17S4/c45-29-13-20(9-11-25(29)41-43-27-17-32(63(53,54)55)23-7-4-8-31(62(50,51)52)35(23)37(27)47)21-10-12-26(30(46)14-21)42-44-28-18-33(64(56,57)58)24-15-22(40-39(49)19-5-2-1-3-6-19)16-34(65(59,60)61)36(24)38(28)48/h1-18,45-48H,(H,40,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)
InChIKey
BNYGLMBMQWQDQP-UHFFFAOYSA-N
Compound name
7-benzamido-4-hydroxy-3-[[2-hydroxy-4-[3-hydroxy-4-[(1-hydroxy-4,8-disulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

965.0285 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 966.03578 270.8
[M+Na]+ 988.01772 278.9
[M+NH4]+ 983.06232 276.5
[M+K]+ 1003.9917 277.4
[M-H]- 964.02122 272.0
[M+Na-2H]- 986.00317 299.2
[M]+ 965.02795 275.2
[M]- 965.02905 275.2
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.