PubChemLite - Chembl176379 (C27H36N2O7S)

Structural Information

Molecular Formula

SMILES

CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C27H36N2O7S/c1-19(2)16-29(37(32,33)21-11-7-4-8-12-21)17-24(30)23(15-20-9-5-3-6-10-20)28-27(31)36-25-18-35-26-22(25)13-14-34-26/h3-12,19,22-26,30H,13-18H2,1-2H3,(H,28,31)/t22?,23-,24+,25?,26?/m0/s1

InChIKey

BAEBYPQCCDXNPJ-TUHHRYBRSA-N

Compound name

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[benzenesulfonyl(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]+	533.23158	225.5
[M+Na]+	555.21352	223.5
[M-H]-	531.21702	235.5
[M+NH4]+	550.25812	231.2
[M+K]+	571.18746	225.4
[M+H-H2O]+	515.22156	219.4
[M+HCOO]-	577.22250	234.8
[M+CH3COO]-	591.23815	246.4
[M+Na-2H]-	553.19897	222.7
[M]+	532.22375	229.8
[M]-	532.22485	229.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.23158

225.5

[M+Na]+

555.21352

223.5

[M-H]-

531.21702

235.5

[M+NH4]+

550.25812

231.2

[M+K]+

571.18746

225.4

[M+H-H2O]+

515.22156

219.4

[M+HCOO]-

577.22250

234.8

[M+CH3COO]-

591.23815

246.4

[M+Na-2H]-

553.19897

222.7

[M]+

532.22375

229.8

[M]-

532.22485

229.8

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

Chembl176379

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe