CID 3062903

Beta-d-xylopyranoside, 4-((4-chlorophenyl)methyl)phenyl

Structural Information

Molecular Formula
C18H19ClO5
SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CC3=CC=C(C=C3)Cl)O)O)O
InChI
InChI=1S/C18H19ClO5/c19-13-5-1-11(2-6-13)9-12-3-7-14(8-4-12)24-18-17(22)16(21)15(20)10-23-18/h1-8,15-18,20-22H,9-10H2/t15-,16+,17-,18+/m1/s1
InChIKey
DELQDRUXFQFMQT-XDNAFOTISA-N
Compound name
(2S,3R,4S,5R)-2-[4-[(4-chlorophenyl)methyl]phenoxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

350.0921 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.09938 178.8
[M+Na]+ 373.08132 185.6
[M-H]- 349.08482 185.3
[M+NH4]+ 368.12592 189.4
[M+K]+ 389.05526 181.1
[M+H-H2O]+ 333.08936 171.4
[M+HCOO]- 395.09030 189.8
[M+CH3COO]- 409.10595 204.3
[M+Na-2H]- 371.06677 179.9
[M]+ 350.09155 179.2
[M]- 350.09265 179.2
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