PubChemLite - Bdbm9179 (C29H39N3O8S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)ON(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)S(=O)(=O)C5=CC=C(C=C5)N

InChI

InChI=1S/C29H39N3O8S/c30-21-11-13-23(14-12-21)41(35,36)32(40-22-9-5-2-6-10-22)18-26(33)25(17-20-7-3-1-4-8-20)31-29(34)39-27-19-38-28-24(27)15-16-37-28/h1,3-4,7-8,11-14,22,24-28,33H,2,5-6,9-10,15-19,30H2,(H,31,34)/t24-,25-,26+,27-,28+/m0/s1

InChIKey

ROVMHUDIATYNMU-AJIIGFCHSA-N

Compound name

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-cyclohexyloxyamino]-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]+	590.25308	226.8
[M+Na]+	612.23502	221.9
[M-H]-	588.23852	238.1
[M+NH4]+	607.27962	228.9
[M+K]+	628.20896	224.5
[M+H-H2O]+	572.24306	220.2
[M+HCOO]-	634.24400	234.2
[M+CH3COO]-	648.25965	257.7
[M+Na-2H]-	610.22047	224.8
[M]+	589.24525	226.2
[M]-	589.24635	226.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

590.25308

226.8

[M+Na]+

612.23502

221.9

[M-H]-

588.23852

238.1

[M+NH4]+

607.27962

228.9

[M+K]+

628.20896

224.5

[M+H-H2O]+

572.24306

220.2

[M+HCOO]-

634.24400

234.2

[M+CH3COO]-

648.25965

257.7

[M+Na-2H]-

610.22047

224.8

[M]+

589.24525

226.2

[M]-

589.24635

226.2

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

Bdbm9179

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe