PubChemLite - Schembl7678735 (C29H24N2O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=CC3=C(C=C2)OCCC(=C3)C(=O)N=C4C=CC(=C5C=CC=CN5O)C=C4

InChI

InChI=1S/C29H24N2O3/c1-20-5-7-21(8-6-20)23-11-14-28-25(18-23)19-24(15-17-34-28)29(32)30-26-12-9-22(10-13-26)27-4-2-3-16-31(27)33/h2-14,16,18-19,33H,15,17H2,1H3

InChIKey

VHEVUUPDTMQIOA-UHFFFAOYSA-N

Compound name

N-[4-(1-hydroxypyridin-2-ylidene)cyclohexa-2,5-dien-1-ylidene]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-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]+	449.18596	215.2
[M+Na]+	471.16790	219.6
[M-H]-	447.17140	227.8
[M+NH4]+	466.21250	220.7
[M+K]+	487.14184	218.6
[M+H-H2O]+	431.17594	204.5
[M+HCOO]-	493.17688	230.5
[M+CH3COO]-	507.19253	222.2
[M+Na-2H]-	469.15335	215.5
[M]+	448.17813	209.1
[M]-	448.17923	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.18596

215.2

[M+Na]+

471.16790

219.6

[M-H]-

447.17140

227.8

[M+NH4]+

466.21250

220.7

[M+K]+

487.14184

218.6

[M+H-H2O]+

431.17594

204.5

[M+HCOO]-

493.17688

230.5

[M+CH3COO]-

507.19253

222.2

[M+Na-2H]-

469.15335

215.5

[M]+

448.17813

209.1

[M]-

448.17923

209.1

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

Schembl7678735

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe