CID 136033762

Cuprate(4-), (3-(2-(3-chloro-2-(hydroxy-kappao)-5-sulfophenyl)diazenyl-kappan1)-5-((4-chloro-6-((3-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-4-(hydroxy-kappao)-2,7-naphthalenedisulfonato(6-))-, sodium (1:4)

Structural Information

Molecular Formula
C25H17Cl2N7O14S4
SMILES
C1=CC(=CC(=C1)S(=O)(=O)O)NC2=NC(=NC(=N2)Cl)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C(=C4O)N=NC5=C(C(=CC(=C5)S(=O)(=O)O)Cl)O)S(=O)(=O)O
InChI
InChI=1S/C25H17Cl2N7O14S4/c26-15-7-14(51(43,44)45)9-17(21(15)35)33-34-20-18(52(46,47)48)5-10-4-13(50(40,41)42)8-16(19(10)22(20)36)29-25-31-23(27)30-24(32-25)28-11-2-1-3-12(6-11)49(37,38)39/h1-9,35-36H,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,28,29,30,31,32)
InChIKey
UTNZQXNBCYSYAR-UHFFFAOYSA-N
Compound name
3-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

836.90936 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.91664 212.9
[M+Na]+ 859.89858 220.8
[M+NH4]+ 854.94318 217.9
[M+K]+ 875.87252 221.2
[M-H]- 835.90208 212.4
[M+Na-2H]- 857.88403 239.3
[M]+ 836.90881 215.9
[M]- 836.90991 215.9
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.