CID 3062902

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
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 181.4
[M+Na]+ 384.10537 194.1
[M+NH4]+ 379.14997 187.0
[M+K]+ 400.07931 192.0
[M-H]- 360.10887 187.6
[M+Na-2H]- 382.09082 186.6
[M]+ 361.11560 184.7
[M]- 361.11670 184.7
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