CID 5280385

Sinapine

Structural Information

Molecular Formula
C16H24NO5
SMILES
C[N+](C)(C)CCOC(=O)/C=C/C1=CC(=C(C(=C1)OC)O)OC
InChI
InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1
InChIKey
HUJXHFRXWWGYQH-UHFFFAOYSA-O
Compound name
2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

96
References

2072
Patents

310.16544 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.17272 170.8
[M+Na]+ 333.15466 177.4
[M-H]- 309.15816 174.8
[M+NH4]+ 328.19926 185.9
[M+K]+ 349.12860 170.6
[M+H-H2O]+ 293.16270 167.1
[M+HCOO]- 355.16364 192.5
[M+CH3COO]- 369.17929 201.9
[M+Na-2H]- 331.14011 176.2
[M]+ 310.16489 176.3
[M]- 310.16599 176.3
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