CID 481675

2-(4-hydroxyphenyl)ethyl docosanoate

Structural Information

Molecular Formula
C30H52O3
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OCCC1=CC=C(C=C1)O
InChI
InChI=1S/C30H52O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(32)33-27-26-28-22-24-29(31)25-23-28/h22-25,31H,2-21,26-27H2,1H3
InChIKey
KFEVDPWXEVUUMW-UHFFFAOYSA-N
Compound name
2-(4-hydroxyphenyl)ethyl docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9759
Patents

460.39163 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.39891 227.7
[M+Na]+ 483.38085 226.3
[M-H]- 459.38435 226.0
[M+NH4]+ 478.42545 235.4
[M+K]+ 499.35479 219.9
[M+H-H2O]+ 443.38889 217.9
[M+HCOO]- 505.38983 243.3
[M+CH3COO]- 519.40548 237.5
[M+Na-2H]- 481.36630 222.1
[M]+ 460.39108 236.5
[M]- 460.39218 236.5
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

patents stripe