CID 136180075

Cuprate(3-), (mu-(7-((4'-((6-(benzoylamino)-1-hydroxy-3-sulfo-2-naphthalenyl)azo)-3,3'-dihydroxy(1,1'-biphenyl)-4-yl)azo)-8-hydroxy-1,6-naphthalenedisulfonato(7-)))di-, trisodium

Structural Information

Molecular Formula
C39H27N5O14S3
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(C=C7C=CC=C(C7=C6O)S(=O)(=O)O)S(=O)(=O)O)O)O)S(=O)(=O)O
InChI
InChI=1S/C39H27N5O14S3/c45-29-16-21(22-10-14-28(30(46)17-22)42-44-36-32(60(53,54)55)18-23-7-4-8-31(59(50,51)52)34(23)38(36)48)9-13-27(29)41-43-35-33(61(56,57)58)19-24-15-25(11-12-26(24)37(35)47)40-39(49)20-5-2-1-3-6-20/h1-19,45-48H,(H,40,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)
InChIKey
UNRDKDLLPZKSFM-UHFFFAOYSA-N
Compound name
7-[[4-[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-2-hydroxyphenyl]diazenyl]-8-hydroxynaphthalene-1,6-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

885.07166 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 886.07894 267.8
[M+Na]+ 908.06088 275.3
[M+NH4]+ 903.10548 273.2
[M+K]+ 924.03482 273.7
[M-H]- 884.06438 268.4
[M+Na-2H]- 906.04633 294.6
[M]+ 885.07111 271.7
[M]- 885.07221 271.7
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.