PubChemLite - 2,5-o,o-bis-{4',4''-amidinophenyl}-1,4:3,6-dianhydro-d-sorbitol (C20H22N4O4)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)OC3=CC=C(C=C3)C(=N)N)OC4=CC=C(C=C4)C(=N)N

InChI

InChI=1S/C20H22N4O4/c21-19(22)11-1-5-13(6-2-11)27-15-9-25-18-16(10-26-17(15)18)28-14-7-3-12(4-8-14)20(23)24/h1-8,15-18H,9-10H2,(H3,21,22)(H3,23,24)/t15-,16+,17-,18-/m1/s1

InChIKey

CDEVHSIVANGYRI-XMTFNYHQSA-N

Compound name

4-[[(3S,3aR,6R,6aR)-6-(4-carbamimidoylphenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]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]+	383.17138	187.4
[M+Na]+	405.15332	190.2
[M-H]-	381.15682	198.3
[M+NH4]+	400.19792	198.4
[M+K]+	421.12726	188.9
[M+H-H2O]+	365.16136	179.7
[M+HCOO]-	427.16230	207.9
[M+CH3COO]-	441.17795	228.8
[M+Na-2H]-	403.13877	186.8
[M]+	382.16355	183.8
[M]-	382.16465	183.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.17138

187.4

[M+Na]+

405.15332

190.2

[M-H]-

381.15682

198.3

[M+NH4]+

400.19792

198.4

[M+K]+

421.12726

188.9

[M+H-H2O]+

365.16136

179.7

[M+HCOO]-

427.16230

207.9

[M+CH3COO]-

441.17795

228.8

[M+Na-2H]-

403.13877

186.8

[M]+

382.16355

183.8

[M]-

382.16465

183.8

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

2,5-o,o-bis-{4',4''-amidinophenyl}-1,4:3,6-dianhydro-d-sorbitol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe