CID 3068952

1-methyl-2-((phenoxyacetyl)oxy)propyl undecanoate

Structural Information

Molecular Formula
C23H36O5
SMILES
CCCCCCCCCCC(=O)OC(C)C(C)OC(=O)COC1=CC=CC=C1
InChI
InChI=1S/C23H36O5/c1-4-5-6-7-8-9-10-14-17-22(24)27-19(2)20(3)28-23(25)18-26-21-15-12-11-13-16-21/h11-13,15-16,19-20H,4-10,14,17-18H2,1-3H3
InChIKey
RTACBFFTGVMKMY-UHFFFAOYSA-N
Compound name
3-(2-phenoxyacetyl)oxybutan-2-yl undecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.2563 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.26358 202.8
[M+Na]+ 415.24552 203.5
[M-H]- 391.24902 203.9
[M+NH4]+ 410.29012 213.5
[M+K]+ 431.21946 201.8
[M+H-H2O]+ 375.25356 194.0
[M+HCOO]- 437.25450 220.1
[M+CH3COO]- 451.27015 223.3
[M+Na-2H]- 413.23097 198.6
[M]+ 392.25575 210.8
[M]- 392.25685 210.8
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.