PubChemLite - Tmc-126 (C28H38N2O8S)

Structural Information

Molecular Formula

SMILES

CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)OC

InChI

InChI=1S/C28H38N2O8S/c1-19(2)16-30(39(33,34)22-11-9-21(35-3)10-12-22)17-25(31)24(15-20-7-5-4-6-8-20)29-28(32)38-26-18-37-27-23(26)13-14-36-27/h4-12,19,23-27,31H,13-18H2,1-3H3,(H,29,32)/t23-,24-,25+,26-,27+/m0/s1

InChIKey

BINXAIIXOUQUKC-UIPNDDLNSA-N

Compound name

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)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]+	563.24214	232.0
[M+Na]+	585.22408	229.8
[M-H]-	561.22758	242.0
[M+NH4]+	580.26868	236.5
[M+K]+	601.19802	232.5
[M+H-H2O]+	545.23212	225.9
[M+HCOO]-	607.23306	241.0
[M+CH3COO]-	621.24871	252.8
[M+Na-2H]-	583.20953	228.7
[M]+	562.23431	238.3
[M]-	562.23541	238.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.24214

232.0

[M+Na]+

585.22408

229.8

[M-H]-

561.22758

242.0

[M+NH4]+

580.26868

236.5

[M+K]+

601.19802

232.5

[M+H-H2O]+

545.23212

225.9

[M+HCOO]-

607.23306

241.0

[M+CH3COO]-

621.24871

252.8

[M+Na-2H]-

583.20953

228.7

[M]+

562.23431

238.3

[M]-

562.23541

238.3

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

Tmc-126

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe