PubChemLite - 2-2 pbg (C12H26N14)

Structural Information

Molecular Formula

SMILES

C(CN=C(N)NC(=NCCN=C(N)NC(=NCCN=C(C#N)N)N)N)N

InChI

InChI=1S/C12H26N14/c13-1-2-21-9(16)25-11(18)23-5-6-24-12(19)26-10(17)22-4-3-20-8(15)7-14/h1-6,13H2,(H2,15,20)(H5,16,18,21,23,25)(H5,17,19,22,24,26)

InChIKey

WMFBLUSKTCLZIM-UHFFFAOYSA-N

Compound name

N'-[2-[[amino-[[N'-[2-[[amino-[[N'-(2-aminoethyl)carbamimidoyl]amino]methylidene]amino]ethyl]carbamimidoyl]amino]methylidene]amino]ethyl]-1-cyanomethanimidamide

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]+	367.25378	184.1
[M+Na]+	389.23572	182.1
[M-H]-	365.23922	186.4
[M+NH4]+	384.28032	191.6
[M+K]+	405.20966	188.7
[M+H-H2O]+	349.24376	165.8
[M+HCOO]-	411.24470	210.5
[M+CH3COO]-	425.26035	260.6
[M+Na-2H]-	387.22117	181.5
[M]+	366.24595	169.5
[M]-	366.24705	169.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.25378

184.1

[M+Na]+

389.23572

182.1

[M-H]-

365.23922

186.4

[M+NH4]+

384.28032

191.6

[M+K]+

405.20966

188.7

[M+H-H2O]+

349.24376

165.8

[M+HCOO]-

411.24470

210.5

[M+CH3COO]-

425.26035

260.6

[M+Na-2H]-

387.22117

181.5

[M]+

366.24595

169.5

[M]-

366.24705

169.5

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

2-2 pbg

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe