PubChemLite - Chembl537725 (C34H54N6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCN=C(C1=CC=C(C=C1)N2CCN(CC2)C3=CC=C(C=C3)C(=NCCCCCCCC)N)N

InChI

InChI=1S/C34H54N6/c1-3-5-7-9-11-13-23-37-33(35)29-15-19-31(20-16-29)39-25-27-40(28-26-39)32-21-17-30(18-22-32)34(36)38-24-14-12-10-8-6-4-2/h15-22H,3-14,23-28H2,1-2H3,(H2,35,37)(H2,36,38)

InChIKey

JWKZYRPIGKYDRR-UHFFFAOYSA-N

Compound name

N'-octyl-4-[4-[4-(N'-octylcarbamimidoyl)phenyl]piperazin-1-yl]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]+	547.44828	243.2
[M+Na]+	569.43022	239.4
[M-H]-	545.43372	247.9
[M+NH4]+	564.47482	244.2
[M+K]+	585.40416	231.9
[M+H-H2O]+	529.43826	228.5
[M+HCOO]-	591.43920	259.2
[M+CH3COO]-	605.45485	269.2
[M+Na-2H]-	567.41567	237.7
[M]+	546.44045	240.5
[M]-	546.44155	240.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.44828

243.2

[M+Na]+

569.43022

239.4

[M-H]-

545.43372

247.9

[M+NH4]+

564.47482

244.2

[M+K]+

585.40416

231.9

[M+H-H2O]+

529.43826

228.5

[M+HCOO]-

591.43920

259.2

[M+CH3COO]-

605.45485

269.2

[M+Na-2H]-

567.41567

237.7

[M]+

546.44045

240.5

[M]-

546.44155

240.5

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

Chembl537725

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe