PubChemLite - 2-carboxy-1-[(2,6-dicarboxy-2,3-dihydro-4(1h)-pyridinylidene)ethylidene]-2,3-dihydro-5,6-dihydroxy-1h-indolium hydroxide inner salt (C18H17N2O8)

Structural Information

Molecular Formula

SMILES

C\1C(NC(=C/C1=C/C=[N+]2C(CC3=CC(=C(C=C32)O)O)C(=O)O)C(=O)O)C(=O)O

InChI

InChI=1S/C18H16N2O8/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,(H5,21,22,23,24,25,26,27,28)/p+1

InChIKey

XHJKHSXHWJCBLX-UHFFFAOYSA-O

Compound name

(4E)-4-[2-(2-carboxy-5,6-dihydroxy-2,3-dihydroindol-1-ium-1-ylidene)ethylidene]-2,3-dihydro-1H-pyridine-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]+	390.10576	187.1
[M+Na]+	412.08770	191.3
[M-H]-	388.09120	184.8
[M+NH4]+	407.13230	193.6
[M+K]+	428.06164	180.7
[M+H-H2O]+	372.09574	183.2
[M+HCOO]-	434.09668	193.4
[M+CH3COO]-	448.11233	200.2
[M+Na-2H]-	410.07315	184.7
[M]+	389.09793	180.1
[M]-	389.09903	180.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.10576

187.1

[M+Na]+

412.08770

191.3

[M-H]-

388.09120

184.8

[M+NH4]+

407.13230

193.6

[M+K]+

428.06164

180.7

[M+H-H2O]+

372.09574

183.2

[M+HCOO]-

434.09668

193.4

[M+CH3COO]-

448.11233

200.2

[M+Na-2H]-

410.07315

184.7

[M]+

389.09793

180.1

[M]-

389.09903

180.1

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

2-carboxy-1-[(2,6-dicarboxy-2,3-dihydro-4(1h)-pyridinylidene)ethylidene]-2,3-dihydro-5,6-dihydroxy-1h-indolium hydroxide inner salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe