PubChemLite - Bdbm9164 (C28H40N2O7S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(OC2CCCCC2)S(=O)(=O)C3=CC=C(C=C3)OC)O

InChI

InChI=1S/C28H40N2O7S/c1-28(2,3)36-27(32)29-25(19-21-11-7-5-8-12-21)26(31)20-30(37-23-13-9-6-10-14-23)38(33,34)24-17-15-22(35-4)16-18-24/h5,7-8,11-12,15-18,23,25-26,31H,6,9-10,13-14,19-20H2,1-4H3,(H,29,32)/t25-,26+/m0/s1

InChIKey

JTEJMFKHUDDIBU-IZZNHLLZSA-N

Compound name

tert-butyl N-[(2S,3R)-4-[cyclohexyloxy-(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]+	549.26288	226.1
[M+Na]+	571.24482	222.5
[M-H]-	547.24832	232.4
[M+NH4]+	566.28942	228.8
[M+K]+	587.21876	222.1
[M+H-H2O]+	531.25286	216.1
[M+HCOO]-	593.25380	234.5
[M+CH3COO]-	607.26945	250.0
[M+Na-2H]-	569.23027	225.7
[M]+	548.25505	228.5
[M]-	548.25615	228.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.26288

226.1

[M+Na]+

571.24482

222.5

[M-H]-

547.24832

232.4

[M+NH4]+

566.28942

228.8

[M+K]+

587.21876

222.1

[M+H-H2O]+

531.25286

216.1

[M+HCOO]-

593.25380

234.5

[M+CH3COO]-

607.26945

250.0

[M+Na-2H]-

569.23027

225.7

[M]+

548.25505

228.5

[M]-

548.25615

228.5

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

Bdbm9164

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe