PubChemLite - 1,3-dioxan-5-yl n-benzyl-n-[3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonyl-amino]-2-hydroxy-propyl]carbamate (C28H38N2O8S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)S(=O)(=O)N(CC2CCCC2)CC(CN(CC3=CC=CC=C3)C(=O)OC4COCOC4)O

InChI

InChI=1S/C28H38N2O8S/c1-35-25-11-13-27(14-12-25)39(33,34)30(16-23-9-5-6-10-23)18-24(31)17-29(15-22-7-3-2-4-8-22)28(32)38-26-19-36-21-37-20-26/h2-4,7-8,11-14,23-24,26,31H,5-6,9-10,15-21H2,1H3

InChIKey

OMFSLKFOYJEADV-UHFFFAOYSA-N

Compound name

1,3-dioxan-5-yl N-benzyl-N-[3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]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]+	563.24214	229.1
[M+Na]+	585.22408	225.2
[M-H]-	561.22758	241.2
[M+NH4]+	580.26868	230.6
[M+K]+	601.19802	227.8
[M+H-H2O]+	545.23212	219.7
[M+HCOO]-	607.23306	238.7
[M+CH3COO]-	621.24871	252.1
[M+Na-2H]-	583.20953	227.3
[M]+	562.23431	231.9
[M]-	562.23541	231.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.24214

229.1

[M+Na]+

585.22408

225.2

[M-H]-

561.22758

241.2

[M+NH4]+

580.26868

230.6

[M+K]+

601.19802

227.8

[M+H-H2O]+

545.23212

219.7

[M+HCOO]-

607.23306

238.7

[M+CH3COO]-

621.24871

252.1

[M+Na-2H]-

583.20953

227.3

[M]+

562.23431

231.9

[M]-

562.23541

231.9

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

1,3-dioxan-5-yl n-benzyl-n-[3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonyl-amino]-2-hydroxy-propyl]carbamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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