PubChemLite - Chembl2236594 (C17H11NO9)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=C1/C(=C/C(=O)C(=O)O)/O)C(=O)C(=CN2)/C(=C/C(=O)C(=O)O)/O

InChI

InChI=1S/C17H11NO9/c19-11(4-13(21)16(24)25)7-1-2-10-8(3-7)15(23)9(6-18-10)12(20)5-14(22)17(26)27/h1-6,19-20H,(H,18,23)(H,24,25)(H,26,27)/b11-4-,12-5-

InChIKey

BFJBLHQIHXGRDD-VQCVYIJISA-N

Compound name

(Z)-4-[3-[(Z)-3-carboxy-1-hydroxy-3-oxoprop-1-enyl]-4-oxo-1H-quinolin-6-yl]-4-hydroxy-2-oxobut-3-enoic 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]+	374.05068	174.6
[M+Na]+	396.03262	179.2
[M-H]-	372.03612	171.1
[M+NH4]+	391.07722	181.7
[M+K]+	412.00656	176.4
[M+H-H2O]+	356.04066	168.2
[M+HCOO]-	418.04160	184.4
[M+CH3COO]-	432.05725	207.6
[M+Na-2H]-	394.01807	171.7
[M]+	373.04285	172.9
[M]-	373.04395	172.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

374.05068

174.6

[M+Na]+

396.03262

179.2

[M-H]-

372.03612

171.1

[M+NH4]+

391.07722

181.7

[M+K]+

412.00656

176.4

[M+H-H2O]+

356.04066

168.2

[M+HCOO]-

418.04160

184.4

[M+CH3COO]-

432.05725

207.6

[M+Na-2H]-

394.01807

171.7

[M]+

373.04285

172.9

[M]-

373.04395

172.9

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

Chembl2236594

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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