PubChemLite - Bdbm9168 (C27H36N2O8S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CCOC3)O)OC4CCCC4

InChI

InChI=1S/C27H36N2O8S/c1-34-21-11-13-24(14-12-21)38(32,33)29(37-22-9-5-6-10-22)18-26(30)25(17-20-7-3-2-4-8-20)28-27(31)36-23-15-16-35-19-23/h2-4,7-8,11-14,22-23,25-26,30H,5-6,9-10,15-19H2,1H3,(H,28,31)/t23-,25-,26+/m0/s1

InChIKey

JKDFYDZDPMZNMV-AYRHNUGRSA-N

Compound name

[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[cyclopentyloxy-(4-methoxyphenyl)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]+	549.22652	224.6
[M+Na]+	571.20846	221.2
[M-H]-	547.21196	235.9
[M+NH4]+	566.25306	229.4
[M+K]+	587.18240	222.8
[M+H-H2O]+	531.21650	216.9
[M+HCOO]-	593.21744	236.1
[M+CH3COO]-	607.23309	246.0
[M+Na-2H]-	569.19391	221.3
[M]+	548.21869	227.4
[M]-	548.21979	227.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.22652

224.6

[M+Na]+

571.20846

221.2

[M-H]-

547.21196

235.9

[M+NH4]+

566.25306

229.4

[M+K]+

587.18240

222.8

[M+H-H2O]+

531.21650

216.9

[M+HCOO]-

593.21744

236.1

[M+CH3COO]-

607.23309

246.0

[M+Na-2H]-

569.19391

221.3

[M]+

548.21869

227.4

[M]-

548.21979

227.4

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

Bdbm9168

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe