PubChemLite - Schembl12709126 (C28H39N3O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H39N3O6S/c1-21(10-9-17-29)19-31(38(34,35)24-15-13-23(36-5)14-16-24)20-26(32)25(18-22-11-7-6-8-12-22)30-27(33)37-28(2,3)4/h6-8,11-16,21,25-26,32H,9-10,18-20H2,1-5H3,(H,30,33)/t21?,25-,26+/m0/s1

InChIKey

UOROWMDGJCKMNO-PBTPRMJDSA-N

Compound name

tert-butyl N-[(2S,3R)-4-[(4-cyano-2-methylbutyl)-(4-methoxyphenyl)sulfonylamino]-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]+	546.26328	242.3
[M+Na]+	568.24522	243.0
[M-H]-	544.24872	245.5
[M+NH4]+	563.28982	245.2
[M+K]+	584.21916	241.4
[M+H-H2O]+	528.25326	226.4
[M+HCOO]-	590.25420	249.3
[M+CH3COO]-	604.26985	257.0
[M+Na-2H]-	566.23067	238.5
[M]+	545.25545	242.7
[M]-	545.25655	242.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.26328

242.3

[M+Na]+

568.24522

243.0

[M-H]-

544.24872

245.5

[M+NH4]+

563.28982

245.2

[M+K]+

584.21916

241.4

[M+H-H2O]+

528.25326

226.4

[M+HCOO]-

590.25420

249.3

[M+CH3COO]-

604.26985

257.0

[M+Na-2H]-

566.23067

238.5

[M]+

545.25545

242.7

[M]-

545.25655

242.7

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

Schembl12709126

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe