CID 481671

2-(4-hydroxyphenyl)ethyl heptadecanoate

Structural Information

Molecular Formula
C25H42O3
SMILES
CCCCCCCCCCCCCCCCC(=O)OCCC1=CC=C(C=C1)O
InChI
InChI=1S/C25H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(27)28-22-21-23-17-19-24(26)20-18-23/h17-20,26H,2-16,21-22H2,1H3
InChIKey
LDVBEUZBKFRMSM-UHFFFAOYSA-N
Compound name
2-(4-hydroxyphenyl)ethyl heptadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

390.3134 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.32068 205.9
[M+Na]+ 413.30262 206.8
[M-H]- 389.30612 205.3
[M+NH4]+ 408.34722 216.6
[M+K]+ 429.27656 201.5
[M+H-H2O]+ 373.31066 197.1
[M+HCOO]- 435.31160 223.3
[M+CH3COO]- 449.32725 223.0
[M+Na-2H]- 411.28807 202.9
[M]+ 390.31285 212.9
[M]- 390.31395 212.9
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