PubChemLite - Schembl1601769 (C29H44N4O7S)

Structural Information

Molecular Formula

SMILES

CC(C)(CCCCN)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OC2COCOC2)O)S(=O)(=O)C3=CC=C(C=C3)N

InChI

InChI=1S/C29H44N4O7S/c1-29(2,14-6-7-15-30)20-33(41(36,37)25-12-10-23(31)11-13-25)17-27(34)26(16-22-8-4-3-5-9-22)32-28(35)40-24-18-38-21-39-19-24/h3-5,8-13,24,26-27,34H,6-7,14-21,30-31H2,1-2H3,(H,32,35)/t26-,27+/m0/s1

InChIKey

PLNKNODMBLFMDL-RRPNLBNLSA-N

Compound name

1,3-dioxan-5-yl N-[(2S,3R)-4-[(6-amino-2,2-dimethylhexyl)-(4-aminophenyl)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]+	593.30038	237.9
[M+Na]+	615.28232	232.3
[M-H]-	591.28582	243.9
[M+NH4]+	610.32692	234.9
[M+K]+	631.25626	233.4
[M+H-H2O]+	575.29036	226.8
[M+HCOO]-	637.29130	245.1
[M+CH3COO]-	651.30695	264.7
[M+Na-2H]-	613.26777	238.2
[M]+	592.29255	238.2
[M]-	592.29365	238.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.30038

237.9

[M+Na]+

615.28232

232.3

[M-H]-

591.28582

243.9

[M+NH4]+

610.32692

234.9

[M+K]+

631.25626

233.4

[M+H-H2O]+

575.29036

226.8

[M+HCOO]-

637.29130

245.1

[M+CH3COO]-

651.30695

264.7

[M+Na-2H]-

613.26777

238.2

[M]+

592.29255

238.2

[M]-

592.29365

238.2

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

Schembl1601769

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe