CID 3068951

1-methyl-2-((1-oxoundecyl)oxy)propyl benzenepropanoate

Structural Information

Molecular Formula
C24H38O4
SMILES
CCCCCCCCCCC(=O)OC(C)C(C)OC(=O)CCC1=CC=CC=C1
InChI
InChI=1S/C24H38O4/c1-4-5-6-7-8-9-10-14-17-23(25)27-20(2)21(3)28-24(26)19-18-22-15-12-11-13-16-22/h11-13,15-16,20-21H,4-10,14,17-19H2,1-3H3
InChIKey
KMVAUNKHVKIFEQ-UHFFFAOYSA-N
Compound name
3-(3-phenylpropanoyloxy)butan-2-yl undecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.277 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.284276 204.7
[M+Na]+ 413.266218 205.1
[M-H]- 389.269724 205.6
[M+NH4]+ 408.310823 215.5
[M+K]+ 429.240158 202.5
[M+H-H2O]+ 373.274260 196.0
[M+HCOO]- 435.275201 221.4
[M+CH3COO]- 449.290851 224.3
[M+Na-2H]- 411.251666 199.8
[M]+ 390.27645142 211.7
[M]- 390.27754858 211.7
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.