CID 112404

Cuprate(3-), (4-amino-5-(hydroxy-kappao)-6-(2-(2-(hydroxy-kappao)-4-sulfo-6-((2,5,6-trichloro-4-pyrimidinyl)amino)-1-naphthalenyl)diazenyl-kappan1)-1,3-naphthalenedisulfonato(5-))-, sodium (1:3)

Structural Information

Molecular Formula
C24H15Cl3N6O11S3
SMILES
C1=CC2=C(C(=CC(=C2C=C1NC3=C(C(=NC(=N3)Cl)Cl)Cl)S(=O)(=O)O)O)N=NC4=C(C5=C(C=C4)C(=CC(=C5N)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C24H15Cl3N6O11S3/c25-18-22(26)30-24(27)31-23(18)29-8-1-2-9-11(5-8)14(45(36,37)38)6-13(34)20(9)33-32-12-4-3-10-15(46(39,40)41)7-16(47(42,43)44)19(28)17(10)21(12)35/h1-7,34-35H,28H2,(H,29,30,31)(H,36,37,38)(H,39,40,41)(H,42,43,44)
InChIKey
CSSLZMSMFAUUHB-UHFFFAOYSA-N
Compound name
4-amino-5-hydroxy-6-[[2-hydroxy-4-sulfo-6-[(2,5,6-trichloropyrimidin-4-yl)amino]naphthalen-1-yl]diazenyl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

763.90265 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.90993 211.2
[M+Na]+ 786.89187 225.1
[M-H]- 762.89537 211.9
[M+NH4]+ 781.93647 217.3
[M+K]+ 802.86581 211.4
[M+H-H2O]+ 746.89991 200.4
[M+HCOO]- 808.90085 219.5
[M+CH3COO]- 822.91650 223.5
[M+Na-2H]- 784.87732 233.0
[M]+ 763.90210 245.5
[M]- 763.90320 245.5
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.