CID 108858

59917-57-6

Structural Information

Molecular Formula

C₂₅H₄₀N₄O₂

SMILES

CN(C)CC1=CC(=C(C(=C1)CN(C)C)O)CC2=C(C(=CC(=C2)CN(C)C)CN(C)C)O

InChI

InChI=1S/C25H40N4O2/c1-26(2)14-18-9-20(24(30)22(11-18)16-28(5)6)13-21-10-19(15-27(3)4)12-23(25(21)31)17-29(7)8/h9-12,30-31H,13-17H2,1-8H3

InChIKey

AVNDZZHKCFPIKB-UHFFFAOYSA-N

Compound name

2-[[3,5-bis[(dimethylamino)methyl]-2-hydroxyphenyl]methyl]-4,6-bis[(dimethylamino)methyl]phenol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 428.31512 Da
Monoisotopic Mass: 2.5
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]+	429.322396	213.7
[M+Na]+	451.304338	216.9
[M-H]-	427.307844	222.8
[M+NH4]+	446.348943	224.3
[M+K]+	467.278278	216.5
[M+H-H2O]+	411.312380	203.4
[M+HCOO]-	473.313321	237.4
[M+CH3COO]-	487.328971	254.7
[M+Na-2H]-	449.289786	209.2
[M]+	428.31457142	220.2
[M]-	428.31566858	220.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.