PubChemLite - 70833-38-4 (C28H24FN7O8S2)

Structural Information

Molecular Formula

SMILES

CCN(C1=CC=CC=C1)C2=NC(=NC(=N2)NC3=CC4=CC(=C(C(=C4C=C3)O)N=NC5=C(C=C(C=C5)OC)S(=O)(=O)O)S(=O)(=O)O)F

InChI

InChI=1S/C28H24FN7O8S2/c1-3-36(18-7-5-4-6-8-18)28-32-26(29)31-27(33-28)30-17-9-11-20-16(13-17)14-23(46(41,42)43)24(25(20)37)35-34-21-12-10-19(44-2)15-22(21)45(38,39)40/h4-15,37H,3H2,1-2H3,(H,38,39,40)(H,41,42,43)(H,30,31,32,33)

InChIKey

UUAFTHZNMNUAIH-UHFFFAOYSA-N

Compound name

7-[[4-(N-ethylanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	670.11848	244.4
[M+Na]+	692.10042	248.8
[M-H]-	668.10392	251.7
[M+NH4]+	687.14502	239.1
[M+K]+	708.07436	243.9
[M+H-H2O]+	652.10846	231.6
[M+HCOO]-	714.10940	252.3
[M+CH3COO]-	728.12505	276.3
[M+Na-2H]-	690.08587	254.8
[M]+	669.11065	250.3
[M]-	669.11175	250.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

670.11848

244.4

[M+Na]+

692.10042

248.8

[M-H]-

668.10392

251.7

[M+NH4]+

687.14502

239.1

[M+K]+

708.07436

243.9

[M+H-H2O]+

652.10846

231.6

[M+HCOO]-

714.10940

252.3

[M+CH3COO]-

728.12505

276.3

[M+Na-2H]-

690.08587

254.8

[M]+

669.11065

250.3

[M]-

669.11175

250.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

70833-38-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe