Alexidine (C26H56N10)

Structural Information

Molecular Formula

SMILES

CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N)N

InChI

InChI=1S/C26H56N10/c1-5-9-15-21(7-3)19-33-25(29)35-23(27)31-17-13-11-12-14-18-32-24(28)36-26(30)34-20-22(8-4)16-10-6-2/h21-22H,5-20H2,1-4H3,(H5,27,29,31,33,35)(H5,28,30,32,34,36)

InChIKey

LFVVNPBBFUSSHL-UHFFFAOYSA-N

Compound name

1-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine

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]+	509.476206	251.8
[M+Na]+	531.458148	276.0
[M-H]-	507.461654	265.8
[M+NH4]+	526.502753	253.4
[M+K]+	547.432088	264.1
[M+H-H2O]+	491.466190	248.0
[M+HCOO]-	553.467131	238.5
[M+CH3COO]-	567.482781	280.4
[M+Na-2H]-	529.443596	243.8
[M]+	508.46838142	230.1
[M]-	508.46947858	230.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.476206

251.8

[M+Na]+

531.458148

276.0

[M-H]-

507.461654

265.8

[M+NH4]+

526.502753

253.4

[M+K]+

547.432088

264.1

[M+H-H2O]+

491.466190

248.0

[M+HCOO]-

553.467131

238.5

[M+CH3COO]-

567.482781

280.4

[M+Na-2H]-

529.443596

243.8

[M]+

508.46838142

230.1

[M]-

508.46947858

230.1

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

Alexidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe