PubChemLite - Schembl14593893 (C26H43N3O5S)

Structural Information

Molecular Formula

SMILES

CC(C)CCN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@@H]2CCCS(=O)(=O)C2)O)C(=O)NC(C)(C)C

InChI

InChI=1S/C26H43N3O5S/c1-19(2)13-14-29(25(32)28-26(3,4)5)17-23(30)22(16-20-10-7-6-8-11-20)27-24(31)21-12-9-15-35(33,34)18-21/h6-8,10-11,19,21-23,30H,9,12-18H2,1-5H3,(H,27,31)(H,28,32)/t21-,22+,23-/m1/s1

InChIKey

RMCGMFICVFONCR-XPWALMASSA-N

Compound name

(3S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-1,1-dioxothiane-3-carboxamide

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]+	510.29961	221.1
[M+Na]+	532.28155	217.3
[M-H]-	508.28505	224.0
[M+NH4]+	527.32615	227.6
[M+K]+	548.25549	216.5
[M+H-H2O]+	492.28959	213.3
[M+HCOO]-	554.29053	228.8
[M+CH3COO]-	568.30618	248.6
[M+Na-2H]-	530.26700	217.0
[M]+	509.29178	221.0
[M]-	509.29288	221.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.29961

221.1

[M+Na]+

532.28155

217.3

[M-H]-

508.28505

224.0

[M+NH4]+

527.32615

227.6

[M+K]+

548.25549

216.5

[M+H-H2O]+

492.28959

213.3

[M+HCOO]-

554.29053

228.8

[M+CH3COO]-

568.30618

248.6

[M+Na-2H]-

530.26700

217.0

[M]+

509.29178

221.0

[M]-

509.29288

221.0

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

Schembl14593893

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe