PubChemLite - 203640-27-1 (C24H20N2O4S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C#CC2=CC=C(S2)S(=O)(=O)N[C@H](CC3=CNC4=CC=CC=C43)C(=O)O

InChI

InChI=1S/C24H20N2O4S2/c1-16-6-8-17(9-7-16)10-11-19-12-13-23(31-19)32(29,30)26-22(24(27)28)14-18-15-25-21-5-3-2-4-20(18)21/h2-9,12-13,15,22,25-26H,14H2,1H3,(H,27,28)/t22-/m1/s1

InChIKey

YWCLDDLVLSQGSZ-JOCHJYFZSA-N

Compound name

(2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic 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]+	465.09374	197.8
[M+Na]+	487.07568	207.8
[M+NH4]+	482.12028	200.2
[M+K]+	503.04962	199.3
[M-H]-	463.07918	193.0
[M+Na-2H]-	485.06113	200.7
[M]+	464.08591	197.8
[M]-	464.08701	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.09374

197.8

[M+Na]+

487.07568

207.8

[M+NH4]+

482.12028

200.2

[M+K]+

503.04962

199.3

[M-H]-

463.07918

193.0

[M+Na-2H]-

485.06113

200.7

[M]+

464.08591

197.8

[M]-

464.08701

197.8

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

203640-27-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe