PubChemLite - Schembl11988827 (C28H36N4O6S)

Structural Information

Molecular Formula

SMILES

CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CN=C(C=C2)N)O)S(=O)(=O)C3=CC=C(C=C3)OC

InChI

InChI=1S/C28H36N4O6S/c1-20(2)17-32(39(35,36)24-12-10-23(37-3)11-13-24)18-26(33)25(15-21-7-5-4-6-8-21)31-28(34)38-19-22-9-14-27(29)30-16-22/h4-14,16,20,25-26,33H,15,17-19H2,1-3H3,(H2,29,30)(H,31,34)/t25-,26+/m0/s1

InChIKey

UDYFMKDOHRJMKC-IZZNHLLZSA-N

Compound name

(6-aminopyridin-3-yl)methyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-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]+	557.24281	230.0
[M+Na]+	579.22475	228.5
[M-H]-	555.22825	235.9
[M+NH4]+	574.26935	230.6
[M+K]+	595.19869	226.5
[M+H-H2O]+	539.23279	218.4
[M+HCOO]-	601.23373	241.8
[M+CH3COO]-	615.24938	256.5
[M+Na-2H]-	577.21020	228.7
[M]+	556.23498	233.9
[M]-	556.23608	233.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.24281

230.0

[M+Na]+

579.22475

228.5

[M-H]-

555.22825

235.9

[M+NH4]+

574.26935

230.6

[M+K]+

595.19869

226.5

[M+H-H2O]+

539.23279

218.4

[M+HCOO]-

601.23373

241.8

[M+CH3COO]-

615.24938

256.5

[M+Na-2H]-

577.21020

228.7

[M]+

556.23498

233.9

[M]-

556.23608

233.9

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

Schembl11988827

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe