CID 5743442

Octacosyl (e)-ferulate

Structural Information

Molecular Formula
C38H66O4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)OC
InChI
InChI=1S/C38H66O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33-42-38(40)32-30-35-29-31-36(39)37(34-35)41-2/h29-32,34,39H,3-28,33H2,1-2H3/b32-30+
InChIKey
PIGLOISSVVAGBD-NHQGMKOOSA-N
Compound name
octacosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

586.4961 Da
Monoisotopic Mass

16.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.50338 262.4
[M+Na]+ 609.48532 250.7
[M-H]- 585.48882 228.3
[M+NH4]+ 604.52992 243.4
[M+K]+ 625.45926 250.6
[M+H-H2O]+ 569.49336 251.2
[M+HCOO]- 631.49430 256.6
[M+CH3COO]- 645.50995 262.0
[M+Na-2H]- 607.47077 252.3
[M]+ 586.49555 244.0
[M]- 586.49665 244.0
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