PubChemLite - Pehmb (C16H34N14)

Structural Information

Molecular Formula

SMILES

C(CCCN=C(N)NC(=NCCN=C(C#N)N)N)CCN=C(N)NC(=NCCN)N

InChI

InChI=1S/C16H34N14/c17-5-8-27-15(22)29-13(20)25-6-3-1-2-4-7-26-14(21)30-16(23)28-10-9-24-12(19)11-18/h1-10,17H2,(H2,19,24)(H5,20,22,25,27,29)(H5,21,23,26,28,30)

InChIKey

CWBGJAYDMJQIQG-UHFFFAOYSA-N

Compound name

N'-[2-[[amino-[[N'-[6-[[amino-[[N'-(2-aminoethyl)carbamimidoyl]amino]methylidene]amino]hexyl]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]+	423.31636	196.2
[M+Na]+	445.29830	192.9
[M-H]-	421.30180	198.0
[M+NH4]+	440.34290	202.0
[M+K]+	461.27224	199.0
[M+H-H2O]+	405.30634	177.5
[M+HCOO]-	467.30728	221.6
[M+CH3COO]-	481.32293	270.2
[M+Na-2H]-	443.28375	192.4
[M]+	422.30853	182.8
[M]-	422.30963	182.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.31636

196.2

[M+Na]+

445.29830

192.9

[M-H]-

421.30180

198.0

[M+NH4]+

440.34290

202.0

[M+K]+

461.27224

199.0

[M+H-H2O]+

405.30634

177.5

[M+HCOO]-

467.30728

221.6

[M+CH3COO]-

481.32293

270.2

[M+Na-2H]-

443.28375

192.4

[M]+

422.30853

182.8

[M]-

422.30963

182.8

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

Pehmb

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe