PubChemLite - 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]+	492.15878	217.2
[M+Na]+	514.14072	222.4
[M-H]-	490.14422	228.5
[M+NH4]+	509.18532	224.9
[M+K]+	530.11466	218.4
[M+H-H2O]+	474.14876	207.4
[M+HCOO]-	536.14970	237.1
[M+CH3COO]-	550.16535	243.0
[M+Na-2H]-	512.12617	219.1
[M]+	491.15095	224.5
[M]-	491.15205	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.15878

217.2

[M+Na]+

514.14072

222.4

[M-H]-

490.14422

228.5

[M+NH4]+

509.18532

224.9

[M+K]+

530.11466

218.4

[M+H-H2O]+

474.14876

207.4

[M+HCOO]-

536.14970

237.1

[M+CH3COO]-

550.16535

243.0

[M+Na-2H]-

512.12617

219.1

[M]+

491.15095

224.5

[M]-

491.15205

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

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