CID 169492167

Stieleriacine e

Structural Information

Molecular Formula
C28H45NO4
SMILES
CCCCCCCCCCCCCCCCCC(=O)N/C(=C\C1=CC=C(C=C1)OC)/C(=O)O
InChI
InChI=1S/C28H45NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(30)29-26(28(31)32)23-24-19-21-25(33-2)22-20-24/h19-23H,3-18H2,1-2H3,(H,29,30)(H,31,32)/b26-23-
InChIKey
KAHDAULQQJUDPU-RWEWTDSWSA-N
Compound name
(Z)-3-(4-methoxyphenyl)-2-(octadecanoylamino)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.33487 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.34215 223.5
[M+Na]+ 482.32409 222.1
[M-H]- 458.32759 222.4
[M+NH4]+ 477.36869 230.6
[M+K]+ 498.29803 216.9
[M+H-H2O]+ 442.33213 214.0
[M+HCOO]- 504.33307 239.5
[M+CH3COO]- 518.34872 238.3
[M+Na-2H]- 480.30954 217.2
[M]+ 459.33432 229.5
[M]- 459.33542 229.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.