CID 14704521

Phenylethyl primeveroside

Structural Information

Molecular Formula
C19H28O10
SMILES
C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC=CC=C3)O)O)O)O)O)O
InChI
InChI=1S/C19H28O10/c20-11-8-27-18(16(24)13(11)21)28-9-12-14(22)15(23)17(25)19(29-12)26-7-6-10-4-2-1-3-5-10/h1-5,11-25H,6-9H2
InChIKey
ZRGXCWYRIBRSQA-UHFFFAOYSA-N
Compound name
2-(2-phenylethoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

32
Patents

416.16824 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.17552 196.0
[M+Na]+ 439.15746 203.2
[M+NH4]+ 434.20206 198.3
[M+K]+ 455.13140 202.5
[M-H]- 415.16096 198.6
[M+Na-2H]- 437.14291 194.6
[M]+ 416.16769 197.1
[M]- 416.16879 197.1
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