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 181.3
[M+Na]+ 393.11559 187.3
[M-H]- 369.11909 183.5
[M+NH4]+ 388.16019 189.8
[M+K]+ 409.08953 186.2
[M+H-H2O]+ 353.12363 173.8
[M+HCOO]- 415.12457 195.2
[M+CH3COO]- 429.14022 209.9
[M+Na-2H]- 391.10104 180.0
[M]+ 370.12582 185.0
[M]- 370.12692 185.0
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.