CID 136058571

Cuprate(3-), (mu-(3-((4'-((6-(benzoylamino)-1-hydroxy-3-sulfo-2-naphthalenyl)azo)-3,3'-dihydroxy(1,1'-biphenyl)-4-yl)azo)-4,5-dihydroxy-2,7-naphthalenedisulfonato(7-)))di-, trisodium

Structural Information

Molecular Formula
C39H27N5O15S3
SMILES
C1=CC=C(C=C1)C(=O)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=C(C=C(C=C4)C5=CC(=C(C=C5)N=NC6=C(C7=C(C=C(C=C7C=C6S(=O)(=O)O)S(=O)(=O)O)O)O)O)O)S(=O)(=O)O
InChI
InChI=1S/C39H27N5O15S3/c45-29-14-20(21-7-11-28(30(46)15-21)42-44-36-33(62(57,58)59)17-23-13-25(60(51,52)53)18-31(47)34(23)38(36)49)6-10-27(29)41-43-35-32(61(54,55)56)16-22-12-24(8-9-26(22)37(35)48)40-39(50)19-4-2-1-3-5-19/h1-18,45-49H,(H,40,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)
InChIKey
IMLNVHSNMJYPHO-UHFFFAOYSA-N
Compound name
3-[[4-[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-2-hydroxyphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

901.0666 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 902.07388 268.7
[M+Na]+ 924.05582 276.2
[M+NH4]+ 919.10042 274.2
[M+K]+ 940.02976 274.8
[M-H]- 900.05932 269.4
[M+Na-2H]- 922.04127 295.9
[M]+ 901.06605 272.7
[M]- 901.06715 272.7
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.