CID 3023298

2-(2-(nonylphenoxy)ethoxy)ethyl docosanoate

Structural Information

Molecular Formula
C41H74O4
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OCCOCCOC1=CC=CC=C1CCCCCCCCC
InChI
InChI=1S/C41H74O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-34-41(42)45-38-36-43-35-37-44-40-33-30-29-32-39(40)31-27-25-23-10-8-6-4-2/h29-30,32-33H,3-28,31,34-38H2,1-2H3
InChIKey
PLIFBJHLLUOJTD-UHFFFAOYSA-N
Compound name
2-[2-(2-nonylphenoxy)ethoxy]ethyl docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

630.5587 Da
Monoisotopic Mass

16.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.56598 255.9
[M+Na]+ 653.54792 262.0
[M-H]- 629.55142 237.5
[M+NH4]+ 648.59252 256.5
[M+K]+ 669.52186 261.4
[M+H-H2O]+ 613.55596 264.2
[M+HCOO]- 675.55690 267.5
[M+CH3COO]- 689.57255 272.6
[M+Na-2H]- 651.53337 239.4
[M]+ 630.55815 256.8
[M]- 630.55925 256.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.