PubChemLite - Chembl150144 (C28H40N2O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)NC[C@@H]([C@H]([C@@H]([C@H](CNC(=O)OC(C)(C)C)SC1=CC=CC=C1)O)O)SC2=CC=CC=C2

InChI

InChI=1S/C28H40N2O6S2/c1-27(2,3)35-25(33)29-17-21(37-19-13-9-7-10-14-19)23(31)24(32)22(38-20-15-11-8-12-16-20)18-30-26(34)36-28(4,5)6/h7-16,21-24,31-32H,17-18H2,1-6H3,(H,29,33)(H,30,34)/t21-,22-,23+,24+/m0/s1

InChIKey

VOHQSTLLMCCIGU-CJRSTVEYSA-N

Compound name

tert-butyl N-[(2S,3S,4S,5S)-3,4-dihydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-bis(phenylsulfanyl)hexyl]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]+	565.24008	231.3
[M+Na]+	587.22202	226.6
[M-H]-	563.22552	231.2
[M+NH4]+	582.26662	232.7
[M+K]+	603.19596	223.7
[M+H-H2O]+	547.23006	222.4
[M+HCOO]-	609.23100	231.9
[M+CH3COO]-	623.24665	248.3
[M+Na-2H]-	585.20747	228.7
[M]+	564.23225	234.8
[M]-	564.23335	234.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.24008

231.3

[M+Na]+

587.22202

226.6

[M-H]-

563.22552

231.2

[M+NH4]+

582.26662

232.7

[M+K]+

603.19596

223.7

[M+H-H2O]+

547.23006

222.4

[M+HCOO]-

609.23100

231.9

[M+CH3COO]-

623.24665

248.3

[M+Na-2H]-

585.20747

228.7

[M]+

564.23225

234.8

[M]-

564.23335

234.8

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

Chembl150144

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe