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
3
Annotation Hits

0
References

5
Patents

923.9923 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 924.999576 268.9
[M+Na]+ 946.981518 283.0
[M-H]- 922.985024 270.4
[M+NH4]+ 942.026123 275.1
[M+K]+ 962.955458 268.1
[M+H-H2O]+ 906.989560 255.2
[M+HCOO]- 968.990501 275.8
[M+CH3COO]- 983.006151 278.3
[M+Na-2H]- 944.966966 290.1
[M]+ 923.99175142 310.4
[M]- 923.99284858 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