PubChemLite - Schembl7724232 (C26H34N6O)

Structural Information

Molecular Formula

SMILES

CN(C)CCN=C(C1=CC=C(C=C1)C2=CC=C(O2)C3=CC=C(C=C3)C(=NCCN(C)C)N)N

InChI

InChI=1S/C26H34N6O/c1-31(2)17-15-29-25(27)21-9-5-19(6-10-21)23-13-14-24(33-23)20-7-11-22(12-8-20)26(28)30-16-18-32(3)4/h5-14H,15-18H2,1-4H3,(H2,27,29)(H2,28,30)

InChIKey

VSCBMMDVRCUFGD-UHFFFAOYSA-N

Compound name

N'-[2-(dimethylamino)ethyl]-4-[5-[4-[N'-[2-(dimethylamino)ethyl]carbamimidoyl]phenyl]furan-2-yl]benzenecarboximidamide

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]+	447.28670	218.7
[M+Na]+	469.26864	219.7
[M-H]-	445.27214	232.6
[M+NH4]+	464.31324	227.8
[M+K]+	485.24258	218.7
[M+H-H2O]+	429.27668	206.5
[M+HCOO]-	491.27762	247.1
[M+CH3COO]-	505.29327	258.4
[M+Na-2H]-	467.25409	216.7
[M]+	446.27887	220.5
[M]-	446.27997	220.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.28670

218.7

[M+Na]+

469.26864

219.7

[M-H]-

445.27214

232.6

[M+NH4]+

464.31324

227.8

[M+K]+

485.24258

218.7

[M+H-H2O]+

429.27668

206.5

[M+HCOO]-

491.27762

247.1

[M+CH3COO]-

505.29327

258.4

[M+Na-2H]-

467.25409

216.7

[M]+

446.27887

220.5

[M]-

446.27997

220.5

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

Schembl7724232

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe