PubChemLite - Chembl305204 (C29H40N2O6S2)

Structural Information

Molecular Formula

SMILES

CCNS(=O)(=O)OC1=CC(=C(C=C1C)SC2=C(CC(OC2=O)(CCC3=CC=C(C=C3)N)C(C)C)O)C(C)(C)C

InChI

InChI=1S/C29H40N2O6S2/c1-8-31-39(34,35)37-24-16-22(28(5,6)7)25(15-19(24)4)38-26-23(32)17-29(18(2)3,36-27(26)33)14-13-20-9-11-21(30)12-10-20/h9-12,15-16,18,31-32H,8,13-14,17,30H2,1-7H3

InChIKey

VGVWHFMEHOGIPS-UHFFFAOYSA-N

Compound name

[4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] N-ethylsulfamate

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]+	577.24008	233.9
[M+Na]+	599.22202	236.4
[M-H]-	575.22552	239.9
[M+NH4]+	594.26662	237.1
[M+K]+	615.19596	232.3
[M+H-H2O]+	559.23006	225.3
[M+HCOO]-	621.23100	237.6
[M+CH3COO]-	635.24665	257.8
[M+Na-2H]-	597.20747	234.0
[M]+	576.23225	239.6
[M]-	576.23335	239.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.24008

233.9

[M+Na]+

599.22202

236.4

[M-H]-

575.22552

239.9

[M+NH4]+

594.26662

237.1

[M+K]+

615.19596

232.3

[M+H-H2O]+

559.23006

225.3

[M+HCOO]-

621.23100

237.6

[M+CH3COO]-

635.24665

257.8

[M+Na-2H]-

597.20747

234.0

[M]+

576.23225

239.6

[M]-

576.23335

239.6

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

Chembl305204

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe