PubChemLite - Chembl2408381 (C15H14BrNO7)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=C1Br)N(C=C(C2=O)C(=O)O)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

InChI

InChI=1S/C15H14BrNO7/c16-6-1-2-7-9(3-6)17(4-8(11(7)19)15(22)23)14-13(21)12(20)10(5-18)24-14/h1-4,10,12-14,18,20-21H,5H2,(H,22,23)/t10-,12-,13-,14-/m1/s1

InChIKey

NGAYUIJOWNVTRB-FMKGYKFTSA-N

Compound name

7-bromo-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxoquinoline-3-carboxylic 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]+	400.00264	180.0
[M+Na]+	421.98458	190.8
[M-H]-	397.98808	185.2
[M+NH4]+	417.02918	192.6
[M+K]+	437.95852	180.4
[M+H-H2O]+	381.99262	179.4
[M+HCOO]-	443.99356	191.5
[M+CH3COO]-	458.00921	209.4
[M+Na-2H]-	419.97003	180.3
[M]+	398.99481	199.1
[M]-	398.99591	199.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.00264

180.0

[M+Na]+

421.98458

190.8

[M-H]-

397.98808

185.2

[M+NH4]+

417.02918

192.6

[M+K]+

437.95852

180.4

[M+H-H2O]+

381.99262

179.4

[M+HCOO]-

443.99356

191.5

[M+CH3COO]-

458.00921

209.4

[M+Na-2H]-

419.97003

180.3

[M]+

398.99481

199.1

[M]-

398.99591

199.1

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

Chembl2408381

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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