CID 6454321

Kryptofix 221d

Structural Information

Molecular Formula

C₂₆H₅₂N₂O₅

SMILES

CCCCCCCCCCC1COCCN2CCOCCN(CCOCCOCC2)CCO1

InChI

InChI=1S/C26H52N2O5/c1-2-3-4-5-6-7-8-9-10-26-25-32-21-15-27-11-17-29-18-12-28(16-22-33-26)14-20-31-24-23-30-19-13-27/h26H,2-25H2,1H3

InChIKey

AYKASNXTQRDUFS-UHFFFAOYSA-N

Compound name

5-decyl-4,7,13,16,21-pentaoxa-1,10-diazabicyclo[8.8.5]tricosane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 41
Patents: 472.38763 Da
Monoisotopic Mass: 4.2
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]+	473.39491	215.7
[M+Na]+	495.37685	210.9
[M-H]-	471.38035	206.6
[M+NH4]+	490.42145	211.3
[M+K]+	511.35079	215.3
[M+H-H2O]+	455.38489	213.8
[M+HCOO]-	517.38583	211.3
[M+CH3COO]-	531.40148	224.0
[M+Na-2H]-	493.36230	214.7
[M]+	472.38708	209.2
[M]-	472.38818	209.2

Literature stripe

literature stripe

Patent stripe

patents stripe