CID 135730757

70528-89-1

Structural Information

Molecular Formula
C31H22ClFN10O13S4
SMILES
C1=CC(=CC(=C1)Cl)NC2=NC(=NC(=N2)F)NC3=CC(=C(C=C3)S(=O)(=O)O)N=NC4=C(C5=C(C(=C(C=C5C=C4S(=O)(=O)O)S(=O)(=O)O)N=NC6=CC=C(C=C6)S(=O)(=O)O)N)O
InChI
InChI=1S/C31H22ClFN10O13S4/c32-15-2-1-3-17(12-15)35-30-37-29(33)38-31(39-30)36-18-6-9-21(58(48,49)50)20(13-18)41-43-27-23(60(54,55)56)11-14-10-22(59(51,52)53)26(25(34)24(14)28(27)44)42-40-16-4-7-19(8-5-16)57(45,46)47/h1-13,44H,34H2,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H2,35,36,37,38,39)
InChIKey
NHYODOIWKCSGPS-UHFFFAOYSA-N
Compound name
5-amino-3-[[5-[[4-(3-chloroanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

923.9923 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 924.99958 268.9
[M+Na]+ 946.98152 283.0
[M-H]- 922.98502 270.4
[M+NH4]+ 942.02612 275.1
[M+K]+ 962.95546 268.1
[M+H-H2O]+ 906.98956 255.2
[M+HCOO]- 968.99050 275.8
[M+CH3COO]- 983.00615 278.3
[M+Na-2H]- 944.96697 290.1
[M]+ 923.99175 310.4
[M]- 923.99285 310.4
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

patents stripe