PubChemLite - Ec 400-100-8 (C28H23N3O7S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC2=CC(=C(C=C2)C)NC3=CC(=C(C4=C3C(=O)C5=CC=CC=C5C4=O)N)S(=O)(=O)O

InChI

InChI=1S/C28H23N3O7S2/c1-15-7-11-18(12-8-15)39(34,35)31-17-10-9-16(2)21(13-17)30-22-14-23(40(36,37)38)26(29)25-24(22)27(32)19-5-3-4-6-20(19)28(25)33/h3-14,30-31H,29H2,1-2H3,(H,36,37,38)

InChIKey

IIASHFJAQFNMCA-UHFFFAOYSA-N

Compound name

1-amino-4-[2-methyl-5-[(4-methylphenyl)sulfonylamino]anilino]-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]+	578.10498	229.6
[M+Na]+	600.08692	235.5
[M-H]-	576.09042	237.2
[M+NH4]+	595.13152	232.9
[M+K]+	616.06086	229.7
[M+H-H2O]+	560.09496	220.0
[M+HCOO]-	622.09590	237.1
[M+CH3COO]-	636.11155	259.8
[M+Na-2H]-	598.07237	236.8
[M]+	577.09715	233.3
[M]-	577.09825	233.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.10498

229.6

[M+Na]+

600.08692

235.5

[M-H]-

576.09042

237.2

[M+NH4]+

595.13152

232.9

[M+K]+

616.06086

229.7

[M+H-H2O]+

560.09496

220.0

[M+HCOO]-

622.09590

237.1

[M+CH3COO]-

636.11155

259.8

[M+Na-2H]-

598.07237

236.8

[M]+

577.09715

233.3

[M]-

577.09825

233.3

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

Ec 400-100-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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