PubChemLite - 1,3-dioxan-5-yl n-[3-[benzenesulfonyl(cyclopentylmethyl)amino]-2-hydroxy-propyl]-n-benzyl-carbamate (C27H36N2O7S)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)CN(CC(CN(CC2=CC=CC=C2)C(=O)OC3COCOC3)O)S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C27H36N2O7S/c30-24(18-29(16-23-11-7-8-12-23)37(32,33)26-13-5-2-6-14-26)17-28(15-22-9-3-1-4-10-22)27(31)36-25-19-34-21-35-20-25/h1-6,9-10,13-14,23-25,30H,7-8,11-12,15-21H2

InChIKey

NHIQIEULLMRZQF-UHFFFAOYSA-N

Compound name

1,3-dioxan-5-yl N-[3-[benzenesulfonyl(cyclopentylmethyl)amino]-2-hydroxypropyl]-N-benzylcarbamate

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]+	533.23158	222.5
[M+Na]+	555.21352	218.7
[M-H]-	531.21702	234.5
[M+NH4]+	550.25812	225.1
[M+K]+	571.18746	220.5
[M+H-H2O]+	515.22156	213.2
[M+HCOO]-	577.22250	232.3
[M+CH3COO]-	591.23815	245.8
[M+Na-2H]-	553.19897	221.2
[M]+	532.22375	223.3
[M]-	532.22485	223.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.23158

222.5

[M+Na]+

555.21352

218.7

[M-H]-

531.21702

234.5

[M+NH4]+

550.25812

225.1

[M+K]+

571.18746

220.5

[M+H-H2O]+

515.22156

213.2

[M+HCOO]-

577.22250

232.3

[M+CH3COO]-

591.23815

245.8

[M+Na-2H]-

553.19897

221.2

[M]+

532.22375

223.3

[M]-

532.22485

223.3

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-[3-[benzenesulfonyl(cyclopentylmethyl)amino]-2-hydroxy-propyl]-n-benzyl-carbamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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