CID 3068949

2-(benzoyloxy)-1-methylpropyl undecanoate

Structural Information

Molecular Formula
C22H34O4
SMILES
CCCCCCCCCCC(=O)OC(C)C(C)OC(=O)C1=CC=CC=C1
InChI
InChI=1S/C22H34O4/c1-4-5-6-7-8-9-10-14-17-21(23)25-18(2)19(3)26-22(24)20-15-12-11-13-16-20/h11-13,15-16,18-19H,4-10,14,17H2,1-3H3
InChIKey
DUMPPIKGTGVYAF-UHFFFAOYSA-N
Compound name
3-undecanoyloxybutan-2-yl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.2457 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.25298 195.5
[M+Na]+ 385.23492 196.8
[M-H]- 361.23842 196.9
[M+NH4]+ 380.27952 207.5
[M+K]+ 401.20886 194.6
[M+H-H2O]+ 345.24296 187.2
[M+HCOO]- 407.24390 212.9
[M+CH3COO]- 421.25955 218.4
[M+Na-2H]- 383.22037 191.7
[M]+ 362.24515 201.8
[M]- 362.24625 201.8
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.