PubChemLite - Bq6mlc7lbt (C22H22N2O3S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@H](CS)C(=O)N[C@@H](CC2=CC=C(C=C2)C3=NC=CS3)C(=O)O

InChI

InChI=1S/C22H22N2O3S2/c25-20(18(14-28)12-15-4-2-1-3-5-15)24-19(22(26)27)13-16-6-8-17(9-7-16)21-23-10-11-29-21/h1-11,18-19,28H,12-14H2,(H,24,25)(H,26,27)/t18-,19+/m1/s1

InChIKey

YPGILAVWVRBSAJ-MOPGFXCFSA-N

Compound name

(2S)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]-3-[4-(1,3-thiazol-2-yl)phenyl]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]+	427.11446	199.3
[M+Na]+	449.09640	202.7
[M-H]-	425.09990	205.4
[M+NH4]+	444.14100	208.5
[M+K]+	465.07034	196.5
[M+H-H2O]+	409.10444	191.1
[M+HCOO]-	471.10538	208.0
[M+CH3COO]-	485.12103	222.6
[M+Na-2H]-	447.08185	195.6
[M]+	426.10663	201.6
[M]-	426.10773	201.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.11446

199.3

[M+Na]+

449.09640

202.7

[M-H]-

425.09990

205.4

[M+NH4]+

444.14100

208.5

[M+K]+

465.07034

196.5

[M+H-H2O]+

409.10444

191.1

[M+HCOO]-

471.10538

208.0

[M+CH3COO]-

485.12103

222.6

[M+Na-2H]-

447.08185

195.6

[M]+

426.10663

201.6

[M]-

426.10773

201.6

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

Bq6mlc7lbt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe