CID 169492168

Stieleriacine d

Structural Information

Molecular Formula
C28H43NO4
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)N/C(=C\C1=CC=C(C=C1)OC)/C(=O)O
InChI
InChI=1S/C28H43NO4/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/h10-11,19-23H,3-9,12-18H2,1-2H3,(H,29,30)(H,31,32)/b11-10-,26-23-
InChIKey
LHZOIJPBXTZOKQ-YMXQXFHSSA-N
Compound name
(Z)-3-(4-methoxyphenyl)-2-[[(Z)-octadec-9-enoyl]amino]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.3192 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.32648 222.3
[M+Na]+ 480.30842 221.3
[M-H]- 456.31192 221.3
[M+NH4]+ 475.35302 229.5
[M+K]+ 496.28236 215.4
[M+H-H2O]+ 440.31646 212.8
[M+HCOO]- 502.31740 238.5
[M+CH3COO]- 516.33305 236.9
[M+Na-2H]- 478.29387 216.0
[M]+ 457.31865 227.5
[M]- 457.31975 227.5
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.