PubChemLite - 115044-37-6 (C27H32N6O3)

Structural Information

Molecular Formula

SMILES

CCC(C(COC1=CC=C(C=C1)C(=N)N)COC2=CC=C(C=C2)C(=N)N)OC3=CC=C(C=C3)C(=N)N

InChI

InChI=1S/C27H32N6O3/c1-2-24(36-23-13-7-19(8-14-23)27(32)33)20(15-34-21-9-3-17(4-10-21)25(28)29)16-35-22-11-5-18(6-12-22)26(30)31/h3-14,20,24H,2,15-16H2,1H3,(H3,28,29)(H3,30,31)(H3,32,33)

InChIKey

SANWDUBXTJBJBT-UHFFFAOYSA-N

Compound name

4-[3-(4-carbamimidoylphenoxy)-2-[(4-carbamimidoylphenoxy)methyl]pentoxy]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]+	489.26088	221.6
[M+Na]+	511.24282	226.9
[M+NH4]+	506.28742	224.2
[M+K]+	527.21676	223.0
[M-H]-	487.24632	227.7
[M+Na-2H]-	509.22827	226.4
[M]+	488.25305	223.2
[M]-	488.25415	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.26088

221.6

[M+Na]+

511.24282

226.9

[M+NH4]+

506.28742

224.2

[M+K]+

527.21676

223.0

[M-H]-

487.24632

227.7

[M+Na-2H]-

509.22827

226.4

[M]+

488.25305

223.2

[M]-

488.25415

223.2

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

115044-37-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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