PubChemLite - Chembl103649 (C25H26N6O2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=NC3=C(N2)C=C(C=C3)C(=N)N)OCCCCOC4=CC=C(C=C4)C(=N)N

InChI

InChI=1S/C25H26N6O2/c26-23(27)16-3-8-19(9-4-16)32-13-1-2-14-33-20-10-5-17(6-11-20)25-30-21-12-7-18(24(28)29)15-22(21)31-25/h3-12,15H,1-2,13-14H2,(H3,26,27)(H3,28,29)(H,30,31)

InChIKey

PIEICFYJERYGJK-UHFFFAOYSA-N

Compound name

2-[4-[4-(4-carbamimidoylphenoxy)butoxy]phenyl]-3H-benzimidazole-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]+	443.21901	201.9
[M+Na]+	465.20095	206.1
[M-H]-	441.20445	208.3
[M+NH4]+	460.24555	208.2
[M+K]+	481.17489	199.1
[M+H-H2O]+	425.20899	190.8
[M+HCOO]-	487.20993	223.2
[M+CH3COO]-	501.22558	208.9
[M+Na-2H]-	463.18640	204.2
[M]+	442.21118	199.9
[M]-	442.21228	199.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.21901

201.9

[M+Na]+

465.20095

206.1

[M-H]-

441.20445

208.3

[M+NH4]+

460.24555

208.2

[M+K]+

481.17489

199.1

[M+H-H2O]+

425.20899

190.8

[M+HCOO]-

487.20993

223.2

[M+CH3COO]-

501.22558

208.9

[M+Na-2H]-

463.18640

204.2

[M]+

442.21118

199.9

[M]-

442.21228

199.9

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

Chembl103649

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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