CID 54149241

175205-96-6

Structural Information

Molecular Formula
C20H30O6
SMILES
CCCCCCC(C)(C)C(=O)OCC(COC(=O)C1=CC=C(C=C1)O)O
InChI
InChI=1S/C20H30O6/c1-4-5-6-7-12-20(2,3)19(24)26-14-17(22)13-25-18(23)15-8-10-16(21)11-9-15/h8-11,17,21-22H,4-7,12-14H2,1-3H3
InChIKey
OGOVWKHSGVVMTP-UHFFFAOYSA-N
Compound name
[3-(2,2-dimethyloctanoyloxy)-2-hydroxypropyl] 4-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

366.20422 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.21150 190.0
[M+Na]+ 389.19344 192.5
[M-H]- 365.19694 189.5
[M+NH4]+ 384.23804 200.7
[M+K]+ 405.16738 190.7
[M+H-H2O]+ 349.20148 183.0
[M+HCOO]- 411.20242 204.9
[M+CH3COO]- 425.21807 212.6
[M+Na-2H]- 387.17889 188.3
[M]+ 366.20367 195.2
[M]- 366.20477 195.2
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

patents stripe