PubChemLite - Schembl5034749 (C28H30N4O3)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=CC3=C(O2)C=CC(=C3)C(=N)N)OCCCCCCOC4=CC=C(C=C4)C(=N)N

InChI

InChI=1S/C28H30N4O3/c29-27(30)20-7-12-24(13-8-20)34-16-4-2-1-3-15-33-23-10-5-19(6-11-23)26-18-22-17-21(28(31)32)9-14-25(22)35-26/h5-14,17-18H,1-4,15-16H2,(H3,29,30)(H3,31,32)

InChIKey

KHEWGANIQMLZGP-UHFFFAOYSA-N

Compound name

2-[4-[6-(4-carbamimidoylphenoxy)hexoxy]phenyl]-1-benzofuran-5-carboximidamide

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]+	471.23906	215.7
[M+Na]+	493.22100	219.0
[M-H]-	469.22450	225.7
[M+NH4]+	488.26560	222.7
[M+K]+	509.19494	214.1
[M+H-H2O]+	453.22904	204.9
[M+HCOO]-	515.22998	238.9
[M+CH3COO]-	529.24563	247.9
[M+Na-2H]-	491.20645	216.2
[M]+	470.23123	217.1
[M]-	470.23233	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.23906

215.7

[M+Na]+

493.22100

219.0

[M-H]-

469.22450

225.7

[M+NH4]+

488.26560

222.7

[M+K]+

509.19494

214.1

[M+H-H2O]+

453.22904

204.9

[M+HCOO]-

515.22998

238.9

[M+CH3COO]-

529.24563

247.9

[M+Na-2H]-

491.20645

216.2

[M]+

470.23123

217.1

[M]-

470.23233

217.1

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

Schembl5034749

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe