PubChemLite - Pyochelin (C14H16N2O3S2)

Structural Information

Molecular Formula

SMILES

CN1[C@@H](CSC1[C@H]2CSC(=N2)C3=CC=CC=C3O)C(=O)O

InChI

InChI=1S/C14H16N2O3S2/c1-16-10(14(18)19)7-21-13(16)9-6-20-12(15-9)8-4-2-3-5-11(8)17/h2-5,9-10,13,17H,6-7H2,1H3,(H,18,19)/t9-,10+,13?/m1/s1

InChIKey

NYBZAGXTZXPYND-GDVCOKDOSA-N

Compound name

(4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidine-4-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]+	325.06752	171.7
[M+Na]+	347.04946	179.9
[M-H]-	323.05296	177.1
[M+NH4]+	342.09406	186.7
[M+K]+	363.02340	174.9
[M+H-H2O]+	307.05750	166.4
[M+HCOO]-	369.05844	179.3
[M+CH3COO]-	383.07409	181.8
[M+Na-2H]-	345.03491	165.6
[M]+	324.05969	171.9
[M]-	324.06079	171.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

325.06752

171.7

[M+Na]+

347.04946

179.9

[M-H]-

323.05296

177.1

[M+NH4]+

342.09406

186.7

[M+K]+

363.02340

174.9

[M+H-H2O]+

307.05750

166.4

[M+HCOO]-

369.05844

179.3

[M+CH3COO]-

383.07409

181.8

[M+Na-2H]-

345.03491

165.6

[M]+

324.05969

171.9

[M]-

324.06079

171.9

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

Pyochelin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe