CID 158850

Tetrasodium 8-benzamido-2-(5-(4-fluoro-6-(1-sulfonato-2-naphthylamino)-1,3,5-triazin-2-ylamino)-2-sulfonatophenylazo)-1-hydroxynaphthalene-3,6-disulfonate

Structural Information

Molecular Formula
C36H25FN8O14S4
SMILES
C1=CC=C(C=C1)C(=O)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C(=C3O)N=NC4=C(C=CC(=C4)NC5=NC(=NC(=N5)F)NC6=C(C7=CC=CC=C7C=C6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C36H25FN8O14S4/c37-34-41-35(43-36(42-34)40-24-12-10-18-6-4-5-9-23(18)32(24)63(57,58)59)38-21-11-13-27(61(51,52)53)25(16-21)44-45-30-28(62(54,55)56)15-20-14-22(60(48,49)50)17-26(29(20)31(30)46)39-33(47)19-7-2-1-3-8-19/h1-17,46H,(H,39,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H2,38,40,41,42,43)
InChIKey
OAZMSUPYUHOQCH-UHFFFAOYSA-N
Compound name
5-benzamido-3-[[5-[[4-fluoro-6-[(1-sulfonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

940.0357 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 941.04298 279.2
[M+Na]+ 963.02492 294.1
[M-H]- 939.02842 281.7
[M+NH4]+ 958.06952 285.8
[M+K]+ 978.99886 277.2
[M+H-H2O]+ 923.03296 264.6
[M+HCOO]- 985.03390 286.3
[M+CH3COO]- 999.04955 288.5
[M+Na-2H]- 961.01037 296.2
[M]+ 940.03515 322.8
[M]- 940.03625 322.8
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

patents stripe