Schembl1602211 (C28H38N2O8S)

Structural Information

Molecular Formula

SMILES

CC(=O)CCCCN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)C3=CC=C(C=C3)OC

InChI

InChI=1S/C28H38N2O8S/c1-21(31)8-6-7-16-30(39(34,35)25-13-11-23(36-2)12-14-25)19-27(32)26(18-22-9-4-3-5-10-22)29-28(33)38-24-15-17-37-20-24/h3-5,9-14,24,26-27,32H,6-8,15-20H2,1-2H3,(H,29,33)/t24-,26-,27+/m0/s1

InChIKey

FRMSKXXROKYXLI-DOEKTCAHSA-N

Compound name

[(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(5-oxohexyl)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]+	563.242136	233.5
[M+Na]+	585.224078	230.2
[M-H]-	561.227584	241.2
[M+NH4]+	580.268683	235.9
[M+K]+	601.198018	230.8
[M+H-H2O]+	545.232120	224.1
[M+HCOO]-	607.233061	244.2
[M+CH3COO]-	621.248711	252.1
[M+Na-2H]-	583.209526	229.9
[M]+	562.23431142	239.3
[M]-	562.23540858	239.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.242136

233.5

[M+Na]+

585.224078

230.2

[M-H]-

561.227584

241.2

[M+NH4]+

580.268683

235.9

[M+K]+

601.198018

230.8

[M+H-H2O]+

545.232120

224.1

[M+HCOO]-

607.233061

244.2

[M+CH3COO]-

621.248711

252.1

[M+Na-2H]-

583.209526

229.9

[M]+

562.23431142

239.3

[M]-

562.23540858

239.3

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

Schembl1602211

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe