CID 4369566

Chlorotoxin i-131

Structural Information

Molecular Formula

C₂₆H₃₁NO

SMILES

CCC(C1=CC=CC=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)OCCN(C)C

InChI

InChI=1S/C26H31NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18,25-26H,4,19-20H2,1-3H3

InChIKey

YUFAHBUWIVNVNJ-UHFFFAOYSA-N

Compound name

2-[4-(1,2-diphenylbutyl)phenoxy]-N,N-dimethylethanamine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 131
References: 907
Patents: 373.24057 Da
Monoisotopic Mass: 6.5
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]+	374.24785	196.5
[M+Na]+	396.22979	198.4
[M-H]-	372.23329	205.7
[M+NH4]+	391.27439	207.6
[M+K]+	412.20373	194.0
[M+H-H2O]+	356.23783	185.5
[M+HCOO]-	418.23877	217.5
[M+CH3COO]-	432.25442	226.6
[M+Na-2H]-	394.21524	196.8
[M]+	373.24002	197.8
[M]-	373.24112	197.8

Literature stripe

literature stripe

Patent stripe

patents stripe