PubChemLite - Chebi:140727 (C18H14N2O8)

Structural Information

Molecular Formula

SMILES

C1[C@H](N=C(C=C1/C=C/N2[C@@H](CC3=CC(=O)C(=O)C=C32)C(=O)O)C(=O)O)C(=O)O

InChI

InChI=1S/C18H14N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13H,4-5H2,(H,23,24)(H,25,26)(H,27,28)/b2-1+/t11-,13-/m0/s1

InChIKey

WAVPHGICHZOYMQ-WODDMCJRSA-N

Compound name

(2S)-4-[(E)-2-[(2S)-2-carboxy-5,6-dioxo-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic 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]+	387.08228	182.0
[M+Na]+	409.06422	188.2
[M-H]-	385.06772	183.4
[M+NH4]+	404.10882	190.9
[M+K]+	425.03816	184.7
[M+H-H2O]+	369.07226	174.9
[M+HCOO]-	431.07320	193.4
[M+CH3COO]-	445.08885	214.4
[M+Na-2H]-	407.04967	178.1
[M]+	386.07445	181.2
[M]-	386.07555	181.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.08228

182.0

[M+Na]+

409.06422

188.2

[M-H]-

385.06772

183.4

[M+NH4]+

404.10882

190.9

[M+K]+

425.03816

184.7

[M+H-H2O]+

369.07226

174.9

[M+HCOO]-

431.07320

193.4

[M+CH3COO]-

445.08885

214.4

[M+Na-2H]-

407.04967

178.1

[M]+

386.07445

181.2

[M]-

386.07555

181.2

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

Chebi:140727

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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