PubChemLite - Schembl12709897 (C29H41N3O9S)

Structural Information

Molecular Formula

SMILES

CC(C)(CCC(=O)N)CN(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/C29H41N3O9S/c1-29(2,14-13-27(30)34)19-32(42(36,37)24-11-9-22(38-3)10-12-24)16-26(33)25(15-21-7-5-4-6-8-21)31-28(35)41-23-17-39-20-40-18-23/h4-12,23,25-26,33H,13-20H2,1-3H3,(H2,30,34)(H,31,35)/t25-,26+/m0/s1

InChIKey

QILRJLIJQIDURE-IZZNHLLZSA-N

Compound name

1,3-dioxan-5-yl N-[(2S,3R)-4-[(5-amino-2,2-dimethyl-5-oxopentyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-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]+	608.26363	238.5
[M+Na]+	630.24557	233.1
[M-H]-	606.24907	245.2
[M+NH4]+	625.29017	235.1
[M+K]+	646.21951	236.1
[M+H-H2O]+	590.25361	227.9
[M+HCOO]-	652.25455	245.0
[M+CH3COO]-	666.27020	264.4
[M+Na-2H]-	628.23102	239.0
[M]+	607.25580	242.0
[M]-	607.25690	242.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

608.26363

238.5

[M+Na]+

630.24557

233.1

[M-H]-

606.24907

245.2

[M+NH4]+

625.29017

235.1

[M+K]+

646.21951

236.1

[M+H-H2O]+

590.25361

227.9

[M+HCOO]-

652.25455

245.0

[M+CH3COO]-

666.27020

264.4

[M+Na-2H]-

628.23102

239.0

[M]+

607.25580

242.0

[M]-

607.25690

242.0

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

Schembl12709897

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe