CID 135666582

2,7-naphthalenedisulfonic acid, 4-amino-3-[[4-(aminosulfonyl)phenyl]azo]-6-[[5-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-2-sulfophenyl]azo]-5-hydroxy-, trisodium salt

Structural Information

Molecular Formula
C26H18ClF2N9O12S4
SMILES
C1=CC(=CC=C1N=NC2=C(C=C3C=C(C(=C(C3=C2N)O)N=NC4=C(C=CC(=C4)NC5=C(C(=NC(=N5)F)F)Cl)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)N
InChI
InChI=1S/C26H18ClF2N9O12S4/c27-19-24(28)33-26(29)34-25(19)32-12-3-6-15(52(42,43)44)14(9-12)36-38-22-17(54(48,49)50)8-10-7-16(53(45,46)47)21(20(30)18(10)23(22)39)37-35-11-1-4-13(5-2-11)51(31,40)41/h1-9,39H,30H2,(H2,31,40,41)(H,32,33,34)(H,42,43,44)(H,45,46,47)(H,48,49,50)
InChIKey
FKAIPMGUPRDIKZ-UHFFFAOYSA-N
Compound name
5-amino-3-[[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

848.9614 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 849.96868 258.3
[M+Na]+ 871.95062 272.1
[M-H]- 847.95412 260.2
[M+NH4]+ 866.99522 264.7
[M+K]+ 887.92456 258.6
[M+H-H2O]+ 831.95866 246.0
[M+HCOO]- 893.95960 265.7
[M+CH3COO]- 907.97525 268.5
[M+Na-2H]- 869.93607 281.8
[M]+ 848.96085 298.8
[M]- 848.96195 298.8
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.