CID 135666431

Cuprate(1-), (3-(2-(3-(2-(4-(((4-(2-(2-amino-4-hydroxyphenyl)diazenyl)phenyl)amino)carbonyl)phenyl)diazenyl)-2-(hydroxy-kappao)-4-hydroxyphenyl)diazenyl-kappan1)-4-(hydroxy-kappao)benzenesulfonato(3-))-, hydrogen (1:1)

Structural Information

Molecular Formula
C31H24N8O8S
SMILES
C1=CC(=CC=C1C(=O)NC2=CC=C(C=C2)N=NC3=C(C=C(C=C3)O)N)N=NC4=C(C=CC(=C4O)N=NC5=C(C=CC(=C5)S(=O)(=O)O)O)O
InChI
InChI=1S/C31H24N8O8S/c32-23-15-21(40)9-11-24(23)36-34-20-7-5-18(6-8-20)33-31(44)17-1-3-19(4-2-17)35-39-29-28(42)14-12-25(30(29)43)37-38-26-16-22(48(45,46)47)10-13-27(26)41/h1-16,40-43H,32H2,(H,33,44)(H,45,46,47)
InChIKey
YNHJIWZUZVAEAN-UHFFFAOYSA-N
Compound name
3-[[3-[[4-[[4-[(2-amino-4-hydroxyphenyl)diazenyl]phenyl]carbamoyl]phenyl]diazenyl]-2,4-dihydroxyphenyl]diazenyl]-4-hydroxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

668.1438 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.15108 259.5
[M+Na]+ 691.13302 269.2
[M-H]- 667.13652 261.2
[M+NH4]+ 686.17762 265.0
[M+K]+ 707.10696 262.3
[M+H-H2O]+ 651.14106 241.2
[M+HCOO]- 713.14200 265.9
[M+CH3COO]- 727.15765 268.9
[M+Na-2H]- 689.11847 291.4
[M]+ 668.14325 299.8
[M]- 668.14435 299.8
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.