PubChemLite - Nsc727655 (C23H28N2O6S)

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)OC

InChI

InChI=1S/C23H28N2O6S/c1-13(2)10-16(21(24)26)25-22(27)15-8-6-7-9-19(15)32-23(28)14-11-17(29-3)20(31-5)18(12-14)30-4/h6-9,11-13,16H,10H2,1-5H3,(H2,24,26)(H,25,27)/t16-/m0/s1

InChIKey

JTPJSRDPZODAMX-INIZCTEOSA-N

Compound name

S-[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl] 3,4,5-trimethoxybenzenecarbothioate

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]+	461.17408	210.3
[M+Na]+	483.15602	212.6
[M-H]-	459.15952	215.6
[M+NH4]+	478.20062	217.7
[M+K]+	499.12996	210.8
[M+H-H2O]+	443.16406	200.8
[M+HCOO]-	505.16500	224.1
[M+CH3COO]-	519.18065	240.2
[M+Na-2H]-	481.14147	204.1
[M]+	460.16625	216.9
[M]-	460.16735	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.17408

210.3

[M+Na]+

483.15602

212.6

[M-H]-

459.15952

215.6

[M+NH4]+

478.20062

217.7

[M+K]+

499.12996

210.8

[M+H-H2O]+

443.16406

200.8

[M+HCOO]-

505.16500

224.1

[M+CH3COO]-

519.18065

240.2

[M+Na-2H]-

481.14147

204.1

[M]+

460.16625

216.9

[M]-

460.16735

216.9

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

Nsc727655

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe