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 227.9
[M+Na]+ 859.89858 241.9
[M-H]- 835.90208 228.4
[M+NH4]+ 854.94318 233.7
[M+K]+ 875.87252 226.1
[M+H-H2O]+ 819.90662 216.3
[M+HCOO]- 881.90756 235.4
[M+CH3COO]- 895.92321 239.0
[M+Na-2H]- 857.88403 245.9
[M]+ 836.90881 261.9
[M]- 836.90991 261.9
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.