CID 136056675

Cuprate(3-), (8-hydroxy-7-((3'-hydroxy-4'-((1-hydroxy-6-(phenylamino)-3-sulfo-2-naphthalenyl)azo)-3-methoxy(1,1'-biphenyl)-4-yl)azo)-1,6-naphthalenedisulfonato(5-))-, trisodium

Structural Information

Molecular Formula
C39H29N5O13S3
SMILES
COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C=C4C=C(C=CC4=C3O)NC5=CC=CC=C5)S(=O)(=O)O)O)N=NC6=C(C=C7C=CC=C(C7=C6O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C39H29N5O13S3/c1-57-31-18-22(11-15-29(31)42-44-37-33(59(51,52)53)19-23-6-5-9-32(58(48,49)50)35(23)39(37)47)21-10-14-28(30(45)17-21)41-43-36-34(60(54,55)56)20-24-16-26(12-13-27(24)38(36)46)40-25-7-3-2-4-8-25/h2-20,40,45-47H,1H3,(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKey
KEUOUSKUONVAFB-UHFFFAOYSA-N
Compound name
7-[[4-[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-2-methoxyphenyl]diazenyl]-8-hydroxynaphthalene-1,6-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

871.0924 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 872.09968 284.8
[M+Na]+ 894.08162 300.1
[M-H]- 870.08512 290.1
[M+NH4]+ 889.12622 292.5
[M+K]+ 910.05556 286.0
[M+H-H2O]+ 854.08966 270.0
[M+HCOO]- 916.09060 292.9
[M+CH3COO]- 930.10625 295.2
[M+Na-2H]- 892.06707 308.7
[M]+ 871.09185 329.0
[M]- 871.09295 329.0
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.