PubChemLite - 2-anthracenesulfonic acid, 1-amino-4-[[3-[[(3,6-dichloro-4-pyridazinyl)carbonyl]amino]-2-methyl-5-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo- (C26H17Cl2N5O9S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1NC(=O)C2=CC(=NN=C2Cl)Cl)S(=O)(=O)O)NC3=CC(=C(C4=C3C(=O)C5=CC=CC=C5C4=O)N)S(=O)(=O)O

InChI

InChI=1S/C26H17Cl2N5O9S2/c1-10-15(6-11(43(37,38)39)7-16(10)31-26(36)14-8-19(27)32-33-25(14)28)30-17-9-18(44(40,41)42)22(29)21-20(17)23(34)12-4-2-3-5-13(12)24(21)35/h2-9,30H,29H2,1H3,(H,31,36)(H,37,38,39)(H,40,41,42)

InChIKey

TZQHPNMMGIEECH-UHFFFAOYSA-N

Compound name

1-amino-4-[3-[(3,6-dichloropyridazine-4-carbonyl)amino]-2-methyl-5-sulfoanilino]-9,10-dioxoanthracene-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]+	677.99178	237.0
[M+Na]+	699.97372	243.5
[M-H]-	675.97722	242.3
[M+NH4]+	695.01832	235.2
[M+K]+	715.94766	239.6
[M+H-H2O]+	659.98176	230.8
[M+HCOO]-	721.98270	232.7
[M+CH3COO]-	735.99835	271.2
[M+Na-2H]-	697.95917	231.4
[M]+	676.98395	245.8
[M]-	676.98505	245.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

677.99178

237.0

[M+Na]+

699.97372

243.5

[M-H]-

675.97722

242.3

[M+NH4]+

695.01832

235.2

[M+K]+

715.94766

239.6

[M+H-H2O]+

659.98176

230.8

[M+HCOO]-

721.98270

232.7

[M+CH3COO]-

735.99835

271.2

[M+Na-2H]-

697.95917

231.4

[M]+

676.98395

245.8

[M]-

676.98505

245.8

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

2-anthracenesulfonic acid, 1-amino-4-[[3-[[(3,6-dichloro-4-pyridazinyl)carbonyl]amino]-2-methyl-5-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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