PubChemLite - Chembl302401 (C24H20N2O8S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)NC(=O)CCC(=O)NC3=CC=C(C4=CC=CC=C43)S(=O)(=O)O

InChI

InChI=1S/C24H20N2O8S2/c27-23(25-19-9-11-21(35(29,30)31)17-7-3-1-5-15(17)19)13-14-24(28)26-20-10-12-22(36(32,33)34)18-8-4-2-6-16(18)20/h1-12H,13-14H2,(H,25,27)(H,26,28)(H,29,30,31)(H,32,33,34)

InChIKey

AKHDEMMUTKOOIE-UHFFFAOYSA-N

Compound name

4-[[4-oxo-4-[(4-sulfonaphthalen-1-yl)amino]butanoyl]amino]naphthalene-1-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]+	529.07338	214.4
[M+Na]+	551.05532	218.7
[M-H]-	527.05882	218.2
[M+NH4]+	546.09992	219.1
[M+K]+	567.02926	213.8
[M+H-H2O]+	511.06336	206.3
[M+HCOO]-	573.06430	221.6
[M+CH3COO]-	587.07995	240.2
[M+Na-2H]-	549.04077	223.6
[M]+	528.06555	219.9
[M]-	528.06665	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.07338

214.4

[M+Na]+

551.05532

218.7

[M-H]-

527.05882

218.2

[M+NH4]+

546.09992

219.1

[M+K]+

567.02926

213.8

[M+H-H2O]+

511.06336

206.3

[M+HCOO]-

573.06430

221.6

[M+CH3COO]-

587.07995

240.2

[M+Na-2H]-

549.04077

223.6

[M]+

528.06555

219.9

[M]-

528.06665

219.9

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

Chembl302401

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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