CID 3068949

Undecanoic acid, 2-(benzoyloxy)-1-methylpropyl ester

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]+ 363.252976 195.5
[M+Na]+ 385.234918 196.8
[M-H]- 361.238424 196.9
[M+NH4]+ 380.279523 207.5
[M+K]+ 401.208858 194.6
[M+H-H2O]+ 345.242960 187.2
[M+HCOO]- 407.243901 212.9
[M+CH3COO]- 421.259551 218.4
[M+Na-2H]- 383.220366 191.7
[M]+ 362.24515142 201.8
[M]- 362.24624858 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.