PubChemLite - N-[3-[cyclopropyl[4-hydroxy-2-oxo-6-[1-(phenylmethyl)propyl]-2h-pyran-3-yl]methyl]phenyl]-(4-pyridyl)acetamide (C32H32N2O4)

Structural Information

Molecular Formula

SMILES

CCC(CC1=CC=CC=C1)C2=CC(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NC(=O)CC5=CC=NC=C5)O

InChI

InChI=1S/C32H32N2O4/c1-2-23(17-21-7-4-3-5-8-21)28-20-27(35)31(32(37)38-28)30(24-11-12-24)25-9-6-10-26(19-25)34-29(36)18-22-13-15-33-16-14-22/h3-10,13-16,19-20,23-24,30,35H,2,11-12,17-18H2,1H3,(H,34,36)

InChIKey

RTXCQPDBXIDIQX-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-2-pyridin-4-ylacetamide

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]+	509.24348	217.7
[M+Na]+	531.22542	221.8
[M-H]-	507.22892	230.2
[M+NH4]+	526.27002	214.9
[M+K]+	547.19936	216.8
[M+H-H2O]+	491.23346	205.9
[M+HCOO]-	553.23440	234.6
[M+CH3COO]-	567.25005	223.7
[M+Na-2H]-	529.21087	216.8
[M]+	508.23565	220.7
[M]-	508.23675	220.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.24348

217.7

[M+Na]+

531.22542

221.8

[M-H]-

507.22892

230.2

[M+NH4]+

526.27002

214.9

[M+K]+

547.19936

216.8

[M+H-H2O]+

491.23346

205.9

[M+HCOO]-

553.23440

234.6

[M+CH3COO]-

567.25005

223.7

[M+Na-2H]-

529.21087

216.8

[M]+

508.23565

220.7

[M]-

508.23675

220.7

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

N-[3-[cyclopropyl[4-hydroxy-2-oxo-6-[1-(phenylmethyl)propyl]-2h-pyran-3-yl]methyl]phenyl]-(4-pyridyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe