PubChemLite - Pxsyhizjuxsmho-uhfffaoysa-n (C34H43N3O6S2)

Structural Information

Molecular Formula

SMILES

CCNS(=O)(=O)OC1=CC(=C(C=C1C)SC2=C(CC(OC2=O)(CCC3=CC=C(C=C3)N)CCC4=CC=C(C=C4)N)O)C(C)(C)C

InChI

InChI=1S/C34H43N3O6S2/c1-6-37-45(40,41)43-29-20-27(33(3,4)5)30(19-22(29)2)44-31-28(38)21-34(42-32(31)39,17-15-23-7-11-25(35)12-8-23)18-16-24-9-13-26(36)14-10-24/h7-14,19-20,37-38H,6,15-18,21,35-36H2,1-5H3

InChIKey

PXSYHIZJUXSMHO-UHFFFAOYSA-N

Compound name

[4-[[2,2-bis[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-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]+	654.26662	253.5
[M+Na]+	676.24856	255.2
[M-H]-	652.25206	261.3
[M+NH4]+	671.29316	252.6
[M+K]+	692.22250	249.9
[M+H-H2O]+	636.25660	242.7
[M+HCOO]-	698.25754	258.1
[M+CH3COO]-	712.27319	273.5
[M+Na-2H]-	674.23401	254.5
[M]+	653.25879	257.3
[M]-	653.25989	257.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

654.26662

253.5

[M+Na]+

676.24856

255.2

[M-H]-

652.25206

261.3

[M+NH4]+

671.29316

252.6

[M+K]+

692.22250

249.9

[M+H-H2O]+

636.25660

242.7

[M+HCOO]-

698.25754

258.1

[M+CH3COO]-

712.27319

273.5

[M+Na-2H]-

674.23401

254.5

[M]+

653.25879

257.3

[M]-

653.25989

257.3

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

Pxsyhizjuxsmho-uhfffaoysa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe