CID 163355

Dtxsid201341364

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 290.1
[M+Na]+ 988.01772 305.4
[M-H]- 964.02122 297.2
[M+NH4]+ 983.06232 298.1
[M+K]+ 1003.9917 290.9
[M+H-H2O]+ 948.02576 277.1
[M+HCOO]- 1010.0267 298.5
[M+CH3COO]- 1024.0424 300.5
[M+Na-2H]- 986.00317 314.0
[M]+ 965.02795 334.0
[M]- 965.02905 334.0
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

No patent data available for this compound.