CID 92735

Populin

Structural Information

Molecular Formula
C20H22O8
SMILES
C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=CC=C3CO)O)O)O
InChI
InChI=1S/C20H22O8/c21-10-13-8-4-5-9-14(13)27-20-18(24)17(23)16(22)15(28-20)11-26-19(25)12-6-2-1-3-7-12/h1-9,15-18,20-24H,10-11H2/t15-,16-,17+,18-,20-/m1/s1
InChIKey
HHSKNLJWHGXWPK-BFMVXSJESA-N
Compound name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

128
Patents

390.13147 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.138746 188.4
[M+Na]+ 413.120688 192.2
[M-H]- 389.124194 193.2
[M+NH4]+ 408.165293 195.0
[M+K]+ 429.094628 190.6
[M+H-H2O]+ 373.128730 179.3
[M+HCOO]- 435.129671 201.3
[M+CH3COO]- 449.145321 211.5
[M+Na-2H]- 411.106136 187.8
[M]+ 390.13092142 188.1
[M]- 390.13201858 188.1
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