CID 3062904

Beta-d-xylopyranoside, 4-((3-nitrophenyl)methyl)phenyl

Structural Information

Molecular Formula
C18H19NO7
SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CC3=CC(=CC=C3)[N+](=O)[O-])O)O)O
InChI
InChI=1S/C18H19NO7/c20-15-10-25-18(17(22)16(15)21)26-14-6-4-11(5-7-14)8-12-2-1-3-13(9-12)19(23)24/h1-7,9,15-18,20-22H,8,10H2/t15-,16+,17-,18+/m1/s1
InChIKey
FAWBZBIXFCVRGY-XDNAFOTISA-N
Compound name
(2S,3R,4S,5R)-2-[4-[(3-nitrophenyl)methyl]phenoxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

361.11615 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.12343 180.9
[M+Na]+ 384.10537 184.3
[M-H]- 360.10887 187.1
[M+NH4]+ 379.14997 188.5
[M+K]+ 400.07931 177.8
[M+H-H2O]+ 344.11341 176.3
[M+HCOO]- 406.11435 197.1
[M+CH3COO]- 420.13000 202.3
[M+Na-2H]- 382.09082 184.4
[M]+ 361.11560 177.5
[M]- 361.11670 177.5
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