2614161-13-4 (C26H25N3O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)OC2=C1C=CC(=C2)OCC3=CC=C(C=C3)C(=O)NCCNC(=O)NCC4=CC=CS4

InChI

InChI=1S/C26H25N3O5S/c1-17-13-24(30)34-23-14-20(8-9-22(17)23)33-16-18-4-6-19(7-5-18)25(31)27-10-11-28-26(32)29-15-21-3-2-12-35-21/h2-9,12-14H,10-11,15-16H2,1H3,(H,27,31)(H2,28,29,32)

InChIKey

JPPDUCIRFIVCPH-UHFFFAOYSA-N

Compound name

4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-N-[2-(thiophen-2-ylmethylcarbamoylamino)ethyl]benzamide

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]+	492.158776	217.2
[M+Na]+	514.140718	222.4
[M-H]-	490.144224	228.5
[M+NH4]+	509.185323	224.9
[M+K]+	530.114658	218.4
[M+H-H2O]+	474.148760	207.4
[M+HCOO]-	536.149701	237.1
[M+CH3COO]-	550.165351	243.0
[M+Na-2H]-	512.126166	219.1
[M]+	491.15095142	224.5
[M]-	491.15204858	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.158776

217.2

[M+Na]+

514.140718

222.4

[M-H]-

490.144224

228.5

[M+NH4]+

509.185323

224.9

[M+K]+

530.114658

218.4

[M+H-H2O]+

474.148760

207.4

[M+HCOO]-

536.149701

237.1

[M+CH3COO]-

550.165351

243.0

[M+Na-2H]-

512.126166

219.1

[M]+

491.15095142

224.5

[M]-

491.15204858

224.5

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

2614161-13-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe