CID 57182

Brn 5684969

Structural Information

Molecular Formula
C33H50O10
SMILES
CCCCCCCCCCCCCCCC(=O)OCCCCOC(=O)C1=CC(=C(C(=C1)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C33H50O10/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31(37)39-21-18-19-22-40-33(38)28-23-29(41-25(2)34)32(43-27(4)36)30(24-28)42-26(3)35/h23-24H,5-22H2,1-4H3
InChIKey
YXZNZYJRWIXIJH-UHFFFAOYSA-N
Compound name
4-hexadecanoyloxybutyl 3,4,5-triacetyloxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.3404 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.34768 241.9
[M+Na]+ 629.32962 250.4
[M-H]- 605.33312 240.8
[M+NH4]+ 624.37422 255.3
[M+K]+ 645.30356 247.1
[M+H-H2O]+ 589.33766 247.1
[M+HCOO]- 651.33860 250.7
[M+CH3COO]- 665.35425 262.1
[M+Na-2H]- 627.31507 230.4
[M]+ 606.33985 244.1
[M]- 606.34095 244.1
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.