CID 127051306

Thalassotalic acid c

Structural Information

Molecular Formula
C18H25NO4
SMILES
CCCCCCCCC(=O)N/C(=C\C1=CC=C(C=C1)O)/C(=O)O
InChI
InChI=1S/C18H25NO4/c1-2-3-4-5-6-7-8-17(21)19-16(18(22)23)13-14-9-11-15(20)12-10-14/h9-13,20H,2-8H2,1H3,(H,19,21)(H,22,23)/b16-13-
InChIKey
AHZLBFGDTXIKKL-SSZFMOIBSA-N
Compound name
(Z)-3-(4-hydroxyphenyl)-2-(nonanoylamino)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

319.17834 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.18562 179.4
[M+Na]+ 342.16756 182.0
[M-H]- 318.17106 179.0
[M+NH4]+ 337.21216 191.7
[M+K]+ 358.14150 178.1
[M+H-H2O]+ 302.17560 172.0
[M+HCOO]- 364.17654 197.4
[M+CH3COO]- 378.19219 206.5
[M+Na-2H]- 340.15301 177.7
[M]+ 319.17779 179.9
[M]- 319.17889 179.9
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

No patent data available for this compound.