CID 112404

70236-50-9

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 191.6
[M+Na]+ 786.89187 198.6
[M+NH4]+ 781.93647 196.1
[M+K]+ 802.86581 200.3
[M-H]- 762.89537 190.6
[M+Na-2H]- 784.87732 216.5
[M]+ 763.90210 193.8
[M]- 763.90320 193.8
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.