CID 470163

Fp-21399 (*tetrasodium salt*)

Structural Information

Molecular Formula
C40H24Cl4N6O16S4
SMILES
C1=CC(=C(C(=C1)Cl)Cl)C(=O)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C(=C3O)N=NC4=CC=C(C=C4)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)NC(=O)C7=C(C=C(C=C7)Cl)Cl)O)S(=O)(=O)O
InChI
InChI=1S/C40H24Cl4N6O16S4/c41-19-4-9-24(27(43)14-19)39(53)45-28-15-22(67(55,56)57)10-17-12-30(69(61,62)63)35(37(51)32(17)28)49-47-20-5-7-21(8-6-20)48-50-36-31(70(64,65)66)13-18-11-23(68(58,59)60)16-29(33(18)38(36)52)46-40(54)25-2-1-3-26(42)34(25)44/h1-16,51-52H,(H,45,53)(H,46,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)
InChIKey
IFTAOXIQWUXBAN-UHFFFAOYSA-N
Compound name
5-[(2,3-dichlorobenzoyl)amino]-3-[[4-[[8-[(2,4-dichlorobenzoyl)amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1111.8885 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1112.8958 251.7
[M+Na]+ 1134.8777 267.0
[M-H]- 1110.8812 260.1
[M+NH4]+ 1129.9223 260.4
[M+K]+ 1150.8517 253.4
[M+H-H2O]+ 1094.8858 241.9
[M+HCOO]- 1156.8867 261.6
[M+CH3COO]- 1170.9024 264.3
[M+Na-2H]- 1132.8632 282.3
[M]+ 1111.8880 295.3
[M]- 1111.8890 295.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.