2098545-98-1 (C32H44N4O4)

Structural Information

Molecular Formula

SMILES

CCC1=C(C2=C(C=C1N(CC)C3CCOCC3)OC(=C2)CN4CCCCC4)C(=O)NCC5=C(C=C(NC5=O)C)C

InChI

InChI=1S/C32H44N4O4/c1-5-25-28(36(6-2)23-10-14-39-15-11-23)18-29-26(17-24(40-29)20-35-12-8-7-9-13-35)30(25)32(38)33-19-27-21(3)16-22(4)34-31(27)37/h16-18,23H,5-15,19-20H2,1-4H3,(H,33,38)(H,34,37)

InChIKey

YLZVNQZYAYVUCW-UHFFFAOYSA-N

Compound name

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(piperidin-1-ylmethyl)-1-benzofuran-4-carboxamide

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]+	549.343516	240.8
[M+Na]+	571.325458	241.9
[M-H]-	547.328964	251.3
[M+NH4]+	566.370063	241.4
[M+K]+	587.299398	238.2
[M+H-H2O]+	531.333500	228.1
[M+HCOO]-	593.334441	250.8
[M+CH3COO]-	607.350091	259.7
[M+Na-2H]-	569.310906	234.2
[M]+	548.33569142	239.5
[M]-	548.33678858	239.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.343516

240.8

[M+Na]+

571.325458

241.9

[M-H]-

547.328964

251.3

[M+NH4]+

566.370063

241.4

[M+K]+

587.299398

238.2

[M+H-H2O]+

531.333500

228.1

[M+HCOO]-

593.334441

250.8

[M+CH3COO]-

607.350091

259.7

[M+Na-2H]-

569.310906

234.2

[M]+

548.33569142

239.5

[M]-

548.33678858

239.5

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

2098545-98-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe