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]+ 393.263576 202.8
[M+Na]+ 415.245518 203.5
[M-H]- 391.249024 203.9
[M+NH4]+ 410.290123 213.5
[M+K]+ 431.219458 201.8
[M+H-H2O]+ 375.253560 194.0
[M+HCOO]- 437.254501 220.1
[M+CH3COO]- 451.270151 223.3
[M+Na-2H]- 413.230966 198.6
[M]+ 392.25575142 210.8
[M]- 392.25684858 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.