CID 81036

6550-46-5

Structural Information

Molecular Formula
C26H44O2
SMILES
CCCCCCCCCCCCCCCC(=O)OC1=C(C=CC(=C1)C)C(C)C
InChI
InChI=1S/C26H44O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(27)28-25-21-23(4)19-20-24(25)22(2)3/h19-22H,5-18H2,1-4H3
InChIKey
ZAYCLSYLSAJBBX-UHFFFAOYSA-N
Compound name
(5-methyl-2-propan-2-ylphenyl) hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.33414 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.34142 207.0
[M+Na]+ 411.32336 208.7
[M-H]- 387.32686 208.1
[M+NH4]+ 406.36796 218.9
[M+K]+ 427.29730 204.1
[M+H-H2O]+ 371.33140 198.5
[M+HCOO]- 433.33234 224.4
[M+CH3COO]- 447.34799 228.5
[M+Na-2H]- 409.30881 202.1
[M]+ 388.33359 214.7
[M]- 388.33469 214.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.