CID 481678

2-(4-hydroxyphenyl)ethyl pentacosanoate

Structural Information

Molecular Formula
C33H58O3
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCC1=CC=C(C=C1)O
InChI
InChI=1S/C33H58O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33(35)36-30-29-31-25-27-32(34)28-26-31/h25-28,34H,2-24,29-30H2,1H3
InChIKey
CTDDMJLILFPKSU-UHFFFAOYSA-N
Compound name
2-(4-hydroxyphenyl)ethyl pentacosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

502.4386 Da
Monoisotopic Mass

13.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.44588 240.5
[M+Na]+ 525.42782 237.8
[M-H]- 501.43132 238.1
[M+NH4]+ 520.47242 246.4
[M+K]+ 541.40176 230.7
[M+H-H2O]+ 485.43586 230.1
[M+HCOO]- 547.43680 255.0
[M+CH3COO]- 561.45245 246.1
[M+Na-2H]- 523.41327 233.3
[M]+ 502.43805 250.3
[M]- 502.43915 250.3
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.