PubChemLite - Chembl306421 (C29H40N2O6S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1OS(=O)(=O)N(C)C)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=C(C=C3)N)C(C)C)O

InChI

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

InChIKey

DZHAUUANNXVOQX-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,N-dimethylsulfamate

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	233.2
[M+Na]+	599.22202	235.7
[M-H]-	575.22552	240.6
[M+NH4]+	594.26662	237.0
[M+K]+	615.19596	233.2
[M+H-H2O]+	559.23006	224.5
[M+HCOO]-	621.23100	237.3
[M+CH3COO]-	635.24665	260.6
[M+Na-2H]-	597.20747	232.8
[M]+	576.23225	240.1
[M]-	576.23335	240.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.24008

233.2

[M+Na]+

599.22202

235.7

[M-H]-

575.22552

240.6

[M+NH4]+

594.26662

237.0

[M+K]+

615.19596

233.2

[M+H-H2O]+

559.23006

224.5

[M+HCOO]-

621.23100

237.3

[M+CH3COO]-

635.24665

260.6

[M+Na-2H]-

597.20747

232.8

[M]+

576.23225

240.1

[M]-

576.23335

240.1

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

Chembl306421

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe