CID 163355

Cuprate(4-), (mu-(7-(benzoylamino)-3-((3,3'-dihydroxy-4'-((1-hydroxy-4,8-disulfo-2-naphthalenyl)azo)(1,1'-biphenyl)-4-yl)azo)-4-hydroxy-1,5-naphthalenedisulfonato(8-)))di-, tetrasodium

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]+ 966.035776 290.1
[M+Na]+ 988.017718 305.4
[M-H]- 964.021224 297.2
[M+NH4]+ 983.062323 298.1
[M+K]+ 1003.991658 290.9
[M+H-H2O]+ 948.025760 277.1
[M+HCOO]- 1010.026701 298.5
[M+CH3COO]- 1024.042351 300.5
[M+Na-2H]- 986.003166 314.0
[M]+ 965.02795142 334.0
[M]- 965.02904858 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.