PubChemLite - Nsc727645 (C22H26N2O5S)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](C(=O)N)NC(=O)C1=CC=CC=C1SC(=O)C2=CC(=C(C=C2)OC)OC

InChI

InChI=1S/C22H26N2O5S/c1-13(2)11-16(20(23)25)24-21(26)15-7-5-6-8-19(15)30-22(27)14-9-10-17(28-3)18(12-14)29-4/h5-10,12-13,16H,11H2,1-4H3,(H2,23,25)(H,24,26)/t16-/m0/s1

InChIKey

USUYCKJBZPEACV-INIZCTEOSA-N

Compound name

S-[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl] 3,4-dimethoxybenzenecarbothioate

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]+	431.16353	203.7
[M+Na]+	453.14547	206.0
[M-H]-	429.14897	208.9
[M+NH4]+	448.19007	212.2
[M+K]+	469.11941	203.4
[M+H-H2O]+	413.15351	194.4
[M+HCOO]-	475.15445	217.7
[M+CH3COO]-	489.17010	233.8
[M+Na-2H]-	451.13092	198.2
[M]+	430.15570	208.2
[M]-	430.15680	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.16353

203.7

[M+Na]+

453.14547

206.0

[M-H]-

429.14897

208.9

[M+NH4]+

448.19007

212.2

[M+K]+

469.11941

203.4

[M+H-H2O]+

413.15351

194.4

[M+HCOO]-

475.15445

217.7

[M+CH3COO]-

489.17010

233.8

[M+Na-2H]-

451.13092

198.2

[M]+

430.15570

208.2

[M]-

430.15680

208.2

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

Nsc727645

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe