PubChemLite - Kw-3635 (C26H22N2O3)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1C)N(C=N2)C/C=C/3\C4=CC=CC=C4COC5=C3C=C(C=C5)C(=O)O

InChI

InChI=1S/C26H22N2O3/c1-16-11-23-24(12-17(16)2)28(15-27-23)10-9-21-20-6-4-3-5-19(20)14-31-25-8-7-18(26(29)30)13-22(21)25/h3-9,11-13,15H,10,14H2,1-2H3,(H,29,30)/b21-9+

InChIKey

WZXFXUCKNJCHJG-ZVBGSRNCSA-N

Compound name

(11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid

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]+	411.17034	203.6
[M+Na]+	433.15228	218.1
[M+NH4]+	428.19688	210.2
[M+K]+	449.12622	212.3
[M-H]-	409.15578	208.6
[M+Na-2H]-	431.13773	207.9
[M]+	410.16251	207.3
[M]-	410.16361	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.17034

203.6

[M+Na]+

433.15228

218.1

[M+NH4]+

428.19688

210.2

[M+K]+

449.12622

212.3

[M-H]-

409.15578

208.6

[M+Na-2H]-

431.13773

207.9

[M]+

410.16251

207.3

[M]-

410.16361

207.3

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

Kw-3635

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe