CID 3062905

Beta-d-xylopyranoside, 4-(phenylmethyl)phenyl

Structural Information

Molecular Formula
C18H20O5
SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CC3=CC=CC=C3)O)O)O
InChI
InChI=1S/C18H20O5/c19-15-11-22-18(17(21)16(15)20)23-14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h1-9,15-21H,10-11H2/t15-,16+,17-,18+/m1/s1
InChIKey
ATUSJIYVKSSHKO-XDNAFOTISA-N
Compound name
(2S,3R,4S,5R)-2-(4-benzylphenoxy)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

316.13107 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.13835 172.7
[M+Na]+ 339.12029 177.7
[M-H]- 315.12379 178.9
[M+NH4]+ 334.16489 183.3
[M+K]+ 355.09423 174.7
[M+H-H2O]+ 299.12833 164.3
[M+HCOO]- 361.12927 188.2
[M+CH3COO]- 375.14492 199.4
[M+Na-2H]- 337.10574 174.8
[M]+ 316.13052 170.2
[M]- 316.13162 170.2
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