PubChemLite - Schembl12709453 (C24H32N4O5S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(CCC#N)S(=O)(=O)C2=CC=CC(=C2)N)O

InChI

InChI=1S/C24H32N4O5S/c1-24(2,3)33-23(30)27-21(15-18-9-5-4-6-10-18)22(29)17-28(14-8-13-25)34(31,32)20-12-7-11-19(26)16-20/h4-7,9-12,16,21-22,29H,8,14-15,17,26H2,1-3H3,(H,27,30)/t21-,22+/m0/s1

InChIKey

SXUDMAQRKKNYBV-FCHUYYIVSA-N

Compound name

tert-butyl N-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-(2-cyanoethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

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]+	489.21663	229.8
[M+Na]+	511.19857	231.7
[M-H]-	487.20207	233.0
[M+NH4]+	506.24317	234.3
[M+K]+	527.17251	229.5
[M+H-H2O]+	471.20661	214.1
[M+HCOO]-	533.20755	238.8
[M+CH3COO]-	547.22320	248.6
[M+Na-2H]-	509.18402	227.6
[M]+	488.20880	226.6
[M]-	488.20990	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.21663

229.8

[M+Na]+

511.19857

231.7

[M-H]-

487.20207

233.0

[M+NH4]+

506.24317

234.3

[M+K]+

527.17251

229.5

[M+H-H2O]+

471.20661

214.1

[M+HCOO]-

533.20755

238.8

[M+CH3COO]-

547.22320

248.6

[M+Na-2H]-

509.18402

227.6

[M]+

488.20880

226.6

[M]-

488.20990

226.6

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

Schembl12709453

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe