PubChemLite - Schembl12709936 (C26H34N2O9S)

Structural Information

Molecular Formula

SMILES

CC(=O)CCN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OC2COCOC2)O)S(=O)(=O)C3=CC=C(C=C3)OC

InChI

InChI=1S/C26H34N2O9S/c1-19(29)12-13-28(38(32,33)23-10-8-21(34-2)9-11-23)15-25(30)24(14-20-6-4-3-5-7-20)27-26(31)37-22-16-35-18-36-17-22/h3-11,22,24-25,30H,12-18H2,1-2H3,(H,27,31)/t24-,25+/m0/s1

InChIKey

LTQKUOVRUFRWAV-LOSJGSFVSA-N

Compound name

1,3-dioxan-5-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-oxobutyl)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]+	551.20578	226.3
[M+Na]+	573.18772	223.0
[M-H]-	549.19122	234.2
[M+NH4]+	568.23232	225.8
[M+K]+	589.16166	225.6
[M+H-H2O]+	533.19576	215.7
[M+HCOO]-	595.19670	234.9
[M+CH3COO]-	609.21235	250.4
[M+Na-2H]-	571.17317	226.0
[M]+	550.19795	231.0
[M]-	550.19905	231.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.20578

226.3

[M+Na]+

573.18772

223.0

[M-H]-

549.19122

234.2

[M+NH4]+

568.23232

225.8

[M+K]+

589.16166

225.6

[M+H-H2O]+

533.19576

215.7

[M+HCOO]-

595.19670

234.9

[M+CH3COO]-

609.21235

250.4

[M+Na-2H]-

571.17317

226.0

[M]+

550.19795

231.0

[M]-

550.19905

231.0

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

Schembl12709936

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe