CID 25244544

Sinapaldehyde glucoside

Structural Information

Molecular Formula
C17H22O9
SMILES
COC1=CC(=CC(=C1OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/C=O
InChI
InChI=1S/C17H22O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-7,12-15,17,19-22H,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17?/m1/s1
InChIKey
OYTCTPHTVUEGCL-RBKUQZRRSA-N
Compound name
(E)-3-[3,5-dimethoxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

16
Patents

370.12637 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.13365 183.7
[M+Na]+ 393.11559 192.6
[M+NH4]+ 388.16019 186.2
[M+K]+ 409.08953 190.5
[M-H]- 369.11909 183.6
[M+Na-2H]- 391.10104 183.2
[M]+ 370.12582 184.4
[M]- 370.12692 184.4
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.