CID 3526

Murbenine

Structural Information

Molecular Formula

C₁₈H₄₁N₇

SMILES

C(CCCCN=C(N)N)CCCNCCCCCCCCN=C(N)N

InChI

InChI=1S/C18H41N7/c19-17(20)24-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18(21)22/h23H,1-16H2,(H4,19,20,24)(H4,21,22,25)

InChIKey

RONFGUROBZGJKP-UHFFFAOYSA-N

Compound name

2-[8-[8-(diaminomethylideneamino)octylamino]octyl]guanidine

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 26
References: 34267
Patents: 355.34235 Da
Monoisotopic Mass: 1.7
XlogP (predicted)

Profile

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]+	356.349626	187.5
[M+Na]+	378.331568	185.0
[M-H]-	354.335074	186.3
[M+NH4]+	373.376173	198.2
[M+K]+	394.305508	183.0
[M+H-H2O]+	338.339610	177.0
[M+HCOO]-	400.340551	213.1
[M+CH3COO]-	414.356201	240.3
[M+Na-2H]-	376.317016	185.2
[M]+	355.34180142	184.5
[M]-	355.34289858	184.5

Literature stripe

literature stripe

Patent stripe

patents stripe