PubChemLite - 1,4-benzenedisulfonic acid, 2-((6-((4-fluoro-6-(phenylamino)-1,3,5-triazin-2-yl)amino)-1-hydroxy-3-sulfo-2-naphthalenyl)azo)-5-methoxy-, sodium salt (C26H20FN7O11S3)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C(=C1)S(=O)(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC4=NC(=NC(=N4)NC5=CC=CC=C5)F)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C26H20FN7O11S3/c1-45-18-12-19(46(36,37)38)17(11-20(18)47(39,40)41)33-34-22-21(48(42,43)44)10-13-9-15(7-8-16(13)23(22)35)29-26-31-24(27)30-25(32-26)28-14-5-3-2-4-6-14/h2-12,35H,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H2,28,29,30,31,32)

InChIKey

TVWIBCKVIGVGHV-UHFFFAOYSA-N

Compound name

2-[[6-[(4-anilino-6-fluoro-1,3,5-triazin-2-yl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxybenzene-1,4-disulfonic 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]+	722.04398	249.7
[M+Na]+	744.02592	262.3
[M-H]-	720.02942	247.9
[M+NH4]+	739.07052	254.2
[M+K]+	759.99986	246.3
[M+H-H2O]+	704.03396	234.2
[M+HCOO]-	766.03490	255.5
[M+CH3COO]-	780.05055	258.8
[M+Na-2H]-	742.01137	264.3
[M]+	721.03615	283.5
[M]-	721.03725	283.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

722.04398

249.7

[M+Na]+

744.02592

262.3

[M-H]-

720.02942

247.9

[M+NH4]+

739.07052

254.2

[M+K]+

759.99986

246.3

[M+H-H2O]+

704.03396

234.2

[M+HCOO]-

766.03490

255.5

[M+CH3COO]-

780.05055

258.8

[M+Na-2H]-

742.01137

264.3

[M]+

721.03615

283.5

[M]-

721.03725

283.5

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

1,4-benzenedisulfonic acid, 2-((6-((4-fluoro-6-(phenylamino)-1,3,5-triazin-2-yl)amino)-1-hydroxy-3-sulfo-2-naphthalenyl)azo)-5-methoxy-, sodium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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