CID 5320521

Raspberry ketone glucoside

Structural Information

Molecular Formula
C16H22O7
SMILES
CC(=O)CCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C16H22O7/c1-9(18)2-3-10-4-6-11(7-5-10)22-16-15(21)14(20)13(19)12(8-17)23-16/h4-7,12-17,19-21H,2-3,8H2,1H3/t12-,13-,14+,15-,16-/m1/s1
InChIKey
IDONYWHRKBUDOR-IBEHDNSVSA-N
Compound name
4-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butan-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

13
Patents

326.13657 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.14385 174.0
[M+Na]+ 349.12579 178.7
[M-H]- 325.12929 175.8
[M+NH4]+ 344.17039 184.0
[M+K]+ 365.09973 177.1
[M+H-H2O]+ 309.13383 166.9
[M+HCOO]- 371.13477 186.8
[M+CH3COO]- 385.15042 201.4
[M+Na-2H]- 347.11124 172.9
[M]+ 326.13602 173.7
[M]- 326.13712 173.7
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