PubChemLite - Kxx3wl2k5p (C20H20N2O8S)

Structural Information

Molecular Formula

SMILES

C1CNCC2=C1SC(=C2)C(=O)NCC(=O)C3=CC(=C(C=C3)OCC(=O)O)OCC(=O)O

InChI

InChI=1S/C20H20N2O8S/c23-13(8-22-20(28)17-6-12-7-21-4-3-16(12)31-17)11-1-2-14(29-9-18(24)25)15(5-11)30-10-19(26)27/h1-2,5-6,21H,3-4,7-10H2,(H,22,28)(H,24,25)(H,26,27)

InChIKey

NCPUFPHVKAPNOO-UHFFFAOYSA-N

Compound name

2-[2-(carboxymethoxy)-4-[2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonylamino)acetyl]phenoxy]acetic 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]+	449.10130	197.4
[M+Na]+	471.08324	198.8
[M-H]-	447.08674	198.5
[M+NH4]+	466.12784	204.5
[M+K]+	487.05718	196.2
[M+H-H2O]+	431.09128	190.2
[M+HCOO]-	493.09222	205.7
[M+CH3COO]-	507.10787	223.8
[M+Na-2H]-	469.06869	194.4
[M]+	448.09347	199.5
[M]-	448.09457	199.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.10130

197.4

[M+Na]+

471.08324

198.8

[M-H]-

447.08674

198.5

[M+NH4]+

466.12784

204.5

[M+K]+

487.05718

196.2

[M+H-H2O]+

431.09128

190.2

[M+HCOO]-

493.09222

205.7

[M+CH3COO]-

507.10787

223.8

[M+Na-2H]-

469.06869

194.4

[M]+

448.09347

199.5

[M]-

448.09457

199.5

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

Kxx3wl2k5p

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe