PubChemLite - Chembl176823 (C28H39N3O7S)

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)CN

InChI

InChI=1S/C28H39N3O7S/c1-19(2)16-31(39(34,35)22-10-8-21(15-29)9-11-22)17-25(32)24(14-20-6-4-3-5-7-20)30-28(33)38-26-18-37-27-23(26)12-13-36-27/h3-11,19,23-27,32H,12-18,29H2,1-2H3,(H,30,33)/t23-,24-,25+,26-,27+/m0/s1

InChIKey

DQTQCTYWNGZNQX-UIPNDDLNSA-N

Compound name

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-(aminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-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]+	562.25813	232.0
[M+Na]+	584.24007	229.1
[M-H]-	560.24357	241.3
[M+NH4]+	579.28467	236.0
[M+K]+	600.21401	230.9
[M+H-H2O]+	544.24811	225.5
[M+HCOO]-	606.24905	241.2
[M+CH3COO]-	620.26470	255.7
[M+Na-2H]-	582.22552	228.5
[M]+	561.25030	235.3
[M]-	561.25140	235.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.25813

232.0

[M+Na]+

584.24007

229.1

[M-H]-

560.24357

241.3

[M+NH4]+

579.28467

236.0

[M+K]+

600.21401

230.9

[M+H-H2O]+

544.24811

225.5

[M+HCOO]-

606.24905

241.2

[M+CH3COO]-

620.26470

255.7

[M+Na-2H]-

582.22552

228.5

[M]+

561.25030

235.3

[M]-

561.25140

235.3

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

Chembl176823

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe