CID 136033733

Cuprate(4-), (mu-(7-((3,3'-dihydroxy-4'-((4-hydroxy-2-sulfobenzo(a)phenazin-3-yl)azo)(1,1'-biphenyl)-4-yl)azo)-8-hydroxy-1,3,6-naphthalenetrisulfonato(8-)))di-, tetrasodium

Structural Information

Molecular Formula
C38H24N6O16S4
SMILES
C1=CC=C2C(=C1)N=C3C=C4C=C(C(=C(C4=CC3=N2)O)N=NC5=C(C=C(C=C5)C6=CC(=C(C=C6)N=NC7=C(C8=C(C=C(C=C8C=C7S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)O)O)S(=O)(=O)O
InChI
InChI=1S/C38H24N6O16S4/c45-29-11-17(5-7-25(29)41-43-35-32(63(55,56)57)13-19-10-27-28(16-22(19)37(35)47)40-24-4-2-1-3-23(24)39-27)18-6-8-26(30(46)12-18)42-44-36-33(64(58,59)60)14-20-9-21(61(49,50)51)15-31(62(52,53)54)34(20)38(36)48/h1-16,45-48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)
InChIKey
PDSXMUQTRUACMN-UHFFFAOYSA-N
Compound name
8-hydroxy-7-[[2-hydroxy-4-[3-hydroxy-4-[(7-hydroxy-9-sulfobenzo[b]phenazin-8-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

948.0132 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 949.02048 282.9
[M+Na]+ 971.00242 298.7
[M-H]- 947.00592 286.6
[M+NH4]+ 966.04702 290.1
[M+K]+ 986.97636 282.1
[M+H-H2O]+ 931.01046 271.0
[M+HCOO]- 993.01140 290.6
[M+CH3COO]- 1007.0271 292.8
[M+Na-2H]- 968.98787 299.0
[M]+ 948.01265 325.4
[M]- 948.01375 325.4
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.