PubChemLite - Pyridinium, 1,1'-((6,13-dichloro-4,11-disulfo-3,10-triphenodioxazinediyl)bis(imino-2,1-ethanediylimino(6-((2,5-disulfophenyl)amino)-1,3,5-triazine-4,2-diyl)))bis(3-carboxy-, bis(inner salt), sodium salt (1:6) (C52H40Cl2N16O24S6)

Structural Information

Molecular Formula

SMILES

C1=CC(=C[N+](=C1)C2=NC(=NC(=N2)NC3=C(C=CC(=C3)S(=O)(=O)O)S(=O)(=O)O)NCCNC4=C(C5=C(C=C4)NC6=C(C7=C(C(=C6O5)Cl)N=C8C=CC(=NCCNC9=NC(=NC(=N9)[N+]1=CC=CC(=C1)C(=O)O)NC1=C(C=CC(=C1)S(=O)(=O)O)S(=O)(=O)O)C(=C8O7)S(=O)(=O)O)Cl)S(=O)(=O)O)C(=O)O

InChI

InChI=1S/C52H38Cl2N16O24S6/c53-35-38-42(94-40-28(60-38)8-10-30(44(40)100(90,91)92)56-14-16-58-48-64-50(68-52(66-48)70-18-2-4-24(22-70)46(73)74)62-32-20-26(96(78,79)80)6-12-34(32)98(84,85)86)36(54)37-41(35)93-39-27(59-37)7-9-29(43(39)99(87,88)89)55-13-15-57-47-63-49(67-51(65-47)69-17-1-3-23(21-69)45(71)72)61-31-19-25(95(75,76)77)5-11-33(31)97(81,82)83/h1-12,17-22H,13-16H2,(H12-2,55,56,57,58,59,60,61,62,63,64,65,66,67,68,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92)/p+2

InChIKey

AKJWHPZFOGXPNB-UHFFFAOYSA-P

Compound name

1-[4-[2-[[3-[2-[[4-(3-carboxypyridin-1-ium-1-yl)-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]ethylimino]-6,13-dichloro-4,11-disulfo-7H-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl]amino]ethylamino]-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1535.0176	274.3
[M+Na]+	1556.9995	290.0
[M-H]-	1533.0030	275.2
[M+NH4]+	1552.0441	281.3
[M+K]+	1572.9735	273.0
[M+H-H2O]+	1517.0076	269.8
[M+HCOO]-	1579.0085	281.6
[M+CH3COO]-	1593.0242	283.2
[M+Na-2H]-	1554.9850	293.0
[M]+	1534.0098	321.8
[M]-	1534.0108	321.8

Pyridinium, 1,1'-((6,13-dichloro-4,11-disulfo-3,10-triphenodioxazinediyl)bis(imino-2,1-ethanediylimino(6-((2,5-disulfophenyl)amino)-1,3,5-triazine-4,2-diyl)))bis(3-carboxy-, bis(inner salt), sodium salt (1:6)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe