PubChemLite - 1,5-naphthalenedisulfonic acid, 2-((8-((4-chloro-6-((2-((4-chloro-6-((8-hydroxy-3,6-disulfo-7-((2-sulfophenyl)azo)-1-naphthalenyl)amino)-1,3,5-triazin-2-yl)amino)ethyl)amino)-1,3,5-triazin-2-yl)amino)-1-hydroxy-3,6-disulfo-2-naphthalenyl)azo)-, potassium sodium salt (C44H32Cl2N14O23S7)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC4=NC(=NC(=N4)NCCNC5=NC(=NC(=N5)Cl)NC6=C7C(=CC(=C6)S(=O)(=O)O)C=C(C(=C7O)N=NC8=C(C9=C(C=C8)C(=CC=C9)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)Cl)O)S(=O)(=O)O

InChI

InChI=1S/C44H32Cl2N14O23S7/c45-39-51-41(55-43(53-39)49-26-16-20(84(63,64)65)12-18-14-30(88(75,76)77)34(36(61)32(18)26)59-57-24-5-1-2-6-29(24)87(72,73)74)47-10-11-48-42-52-40(46)54-44(56-42)50-27-17-21(85(66,67)68)13-19-15-31(89(78,79)80)35(37(62)33(19)27)60-58-25-9-8-22-23(38(25)90(81,82)83)4-3-7-28(22)86(69,70)71/h1-9,12-17,61-62H,10-11H2,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H2,47,49,51,53,55)(H2,48,50,52,54,56)

InChIKey

PHZWPCMJPJAZET-UHFFFAOYSA-N

Compound name

5-[[4-chloro-6-[2-[[4-chloro-6-[[8-hydroxy-3,6-disulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]-3-[(1,5-disulfonaphthalen-2-yl)diazenyl]-4-hydroxynaphthalene-2,7-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]+	1418.9260	294.1
[M+Na]+	1440.9079	308.7
[M-H]-	1416.9114	297.9
[M+NH4]+	1435.9525	300.4
[M+K]+	1456.8819	293.0
[M+H-H2O]+	1400.9160	286.7
[M+HCOO]-	1462.9169	300.4
[M+CH3COO]-	1476.9326	301.5
[M+Na-2H]-	1438.8934	310.9
[M]+	1417.9182	328.4
[M]-	1417.9192	328.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1418.9260

294.1

[M+Na]+

1440.9079

308.7

[M-H]-

1416.9114

297.9

[M+NH4]+

1435.9525

300.4

[M+K]+

1456.8819

293.0

[M+H-H2O]+

1400.9160

286.7

[M+HCOO]-

1462.9169

300.4

[M+CH3COO]-

1476.9326

301.5

[M+Na-2H]-

1438.8934

310.9

[M]+

1417.9182

328.4

[M]-

1417.9192

328.4

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

1,5-naphthalenedisulfonic acid, 2-((8-((4-chloro-6-((2-((4-chloro-6-((8-hydroxy-3,6-disulfo-7-((2-sulfophenyl)azo)-1-naphthalenyl)amino)-1,3,5-triazin-2-yl)amino)ethyl)amino)-1,3,5-triazin-2-yl)amino)-1-hydroxy-3,6-disulfo-2-naphthalenyl)azo)-, potassium sodium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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