PubChemLite - Tetra-p-amidinophenoxy-neopentane der. (C33H33BrClIN8O4)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=N)N)OCC(COC2=C(C=C(C=C2)C(=N)N)Cl)(COC3=C(C=C(C=C3)C(=N)N)Br)COC4=C(C=C(C=C4)C(=N)N)I

InChI

InChI=1S/C33H33BrClIN8O4/c34-23-11-19(30(39)40)3-8-26(23)46-15-33(14-45-22-6-1-18(2-7-22)29(37)38,16-47-27-9-4-20(31(41)42)12-24(27)35)17-48-28-10-5-21(32(43)44)13-25(28)36/h1-13H,14-17H2,(H3,37,38)(H3,39,40)(H3,41,42)(H3,43,44)

InChIKey

UGQBRCMXHWCMGP-UHFFFAOYSA-N

Compound name

4-[2-[(2-bromo-4-carbamimidoylphenoxy)methyl]-2-[(4-carbamimidoyl-2-iodophenoxy)methyl]-3-(4-carbamimidoylphenoxy)propoxy]-3-chlorobenzenecarboximidamide

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]+	847.06142	255.0
[M+Na]+	869.04336	261.7
[M-H]-	845.04686	256.3
[M+NH4]+	864.08796	259.3
[M+K]+	885.01730	257.4
[M+H-H2O]+	829.05140	237.4
[M+HCOO]-	891.05234	260.3
[M+CH3COO]-	905.06799	297.0
[M+Na-2H]-	867.02881	288.1
[M]+	846.05359	289.2
[M]-	846.05469	289.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

847.06142

255.0

[M+Na]+

869.04336

261.7

[M-H]-

845.04686

256.3

[M+NH4]+

864.08796

259.3

[M+K]+

885.01730

257.4

[M+H-H2O]+

829.05140

237.4

[M+HCOO]-

891.05234

260.3

[M+CH3COO]-

905.06799

297.0

[M+Na-2H]-

867.02881

288.1

[M]+

846.05359

289.2

[M]-

846.05469

289.2

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

Tetra-p-amidinophenoxy-neopentane der.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe