CID 14238616

Docosyl ferulate

Structural Information

Molecular Formula
C32H54O4
SMILES
CCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)OC
InChI
InChI=1S/C32H54O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-36-32(34)26-24-29-23-25-30(33)31(28-29)35-2/h23-26,28,33H,3-22,27H2,1-2H3/b26-24+
InChIKey
USNYNNITUQSEEV-SHHOIMCASA-N
Compound name
docosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

502.40222 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.409496 237.3
[M+Na]+ 525.391438 236.3
[M-H]- 501.394944 235.6
[M+NH4]+ 520.436043 243.5
[M+K]+ 541.365378 229.5
[M+H-H2O]+ 485.399480 227.3
[M+HCOO]- 547.400421 252.7
[M+CH3COO]- 561.416071 245.0
[M+Na-2H]- 523.376886 230.2
[M]+ 502.40167142 247.9
[M]- 502.40276858 247.9
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