PubChemLite - Dihydropyran-2-one deriv. 60 (C37H41NO6S3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1OS(=O)(=O)C2=CC=CC=C2C3=CC=CS3)C(C)(C)C)SC4=C(CC(OC4=O)(CCC5=CC=C(C=C5)N)C(C)C)O

InChI

InChI=1S/C37H41NO6S3/c1-23(2)37(18-17-25-13-15-26(38)16-14-25)22-29(39)34(35(40)43-37)46-32-20-24(3)30(21-28(32)36(4,5)6)44-47(41,42)33-12-8-7-10-27(33)31-11-9-19-45-31/h7-16,19-21,23,39H,17-18,22,38H2,1-6H3

InChIKey

LNVCWGVYIDAMLI-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] 2-thiophen-2-ylbenzenesulfonate

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]+	692.21688	258.7
[M+Na]+	714.19882	261.9
[M-H]-	690.20232	269.6
[M+NH4]+	709.24342	259.1
[M+K]+	730.17276	256.1
[M+H-H2O]+	674.20686	250.7
[M+HCOO]-	736.20780	258.3
[M+CH3COO]-	750.22345	270.3
[M+Na-2H]-	712.18427	258.4
[M]+	691.20905	263.6
[M]-	691.21015	263.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

692.21688

258.7

[M+Na]+

714.19882

261.9

[M-H]-

690.20232

269.6

[M+NH4]+

709.24342

259.1

[M+K]+

730.17276

256.1

[M+H-H2O]+

674.20686

250.7

[M+HCOO]-

736.20780

258.3

[M+CH3COO]-

750.22345

270.3

[M+Na-2H]-

712.18427

258.4

[M]+

691.20905

263.6

[M]-

691.21015

263.6

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

Dihydropyran-2-one deriv. 60

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe