940306-33-2 (C20H24N2O4S)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NCC3N[C@H](C(S3)(C)C)C(=O)O

InChI

InChI=1S/C20H24N2O4S/c1-4-26-14-10-9-12-7-5-6-8-13(12)16(14)18(23)21-11-15-22-17(19(24)25)20(2,3)27-15/h5-10,15,17,22H,4,11H2,1-3H3,(H,21,23)(H,24,25)/t15?,17-/m0/s1

InChIKey

WHHZZRUECRWKAX-LWKPJOBUSA-N

Compound name

(4S)-2-[[(2-ethoxynaphthalene-1-carbonyl)amino]methyl]-5,5-dimethyl-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]+	389.152976	190.2
[M+Na]+	411.134918	195.7
[M-H]-	387.138424	193.4
[M+NH4]+	406.179523	204.0
[M+K]+	427.108858	190.7
[M+H-H2O]+	371.142960	183.8
[M+HCOO]-	433.143901	201.0
[M+CH3COO]-	447.159551	216.8
[M+Na-2H]-	409.120366	188.7
[M]+	388.14515142	192.0
[M]-	388.14624858	192.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.152976

190.2

[M+Na]+

411.134918

195.7

[M-H]-

387.138424

193.4

[M+NH4]+

406.179523

204.0

[M+K]+

427.108858

190.7

[M+H-H2O]+

371.142960

183.8

[M+HCOO]-

433.143901

201.0

[M+CH3COO]-

447.159551

216.8

[M+Na-2H]-

409.120366

188.7

[M]+

388.14515142

192.0

[M]-

388.14624858

192.0

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

940306-33-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe