PubChemLite - 25738-35-6 (C28H24N4O8S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)NC(=O)NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)NC(=O)NC4=CC=CC=C4)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C28H24N4O8S2/c33-27(29-21-7-3-1-4-8-21)31-23-15-13-19(25(17-23)41(35,36)37)11-12-20-14-16-24(18-26(20)42(38,39)40)32-28(34)30-22-9-5-2-6-10-22/h1-18H,(H2,29,31,33)(H2,30,32,34)(H,35,36,37)(H,38,39,40)

InChIKey

SEXWRZHFWPOWFA-UHFFFAOYSA-N

Compound name

5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic 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]+	609.11088	233.0
[M+Na]+	631.09282	233.4
[M-H]-	607.09632	240.3
[M+NH4]+	626.13742	231.3
[M+K]+	647.06676	227.5
[M+H-H2O]+	591.10086	222.1
[M+HCOO]-	653.10180	242.8
[M+CH3COO]-	667.11745	256.9
[M+Na-2H]-	629.07827	240.1
[M]+	608.10305	232.8
[M]-	608.10415	232.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.11088

233.0

[M+Na]+

631.09282

233.4

[M-H]-

607.09632

240.3

[M+NH4]+

626.13742

231.3

[M+K]+

647.06676

227.5

[M+H-H2O]+

591.10086

222.1

[M+HCOO]-

653.10180

242.8

[M+CH3COO]-

667.11745

256.9

[M+Na-2H]-

629.07827

240.1

[M]+

608.10305

232.8

[M]-

608.10415

232.8

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

25738-35-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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