CID 3068318

Methanone, (3-nitrophenyl)(4-(beta-d-xylopyranosyloxy)phenyl)-

Structural Information

Molecular Formula
C18H17NO8
SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)C(=O)C3=CC(=CC=C3)[N+](=O)[O-])O)O)O
InChI
InChI=1S/C18H17NO8/c20-14-9-26-18(17(23)16(14)22)27-13-6-4-10(5-7-13)15(21)11-2-1-3-12(8-11)19(24)25/h1-8,14,16-18,20,22-23H,9H2/t14-,16+,17-,18+/m1/s1
InChIKey
ONHOLJPOJQJRQG-SPUZQDLCSA-N
Compound name
(3-nitrophenyl)-[4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

375.09543 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.10271 181.7
[M+Na]+ 398.08465 184.8
[M-H]- 374.08815 188.0
[M+NH4]+ 393.12925 188.4
[M+K]+ 414.05859 179.1
[M+H-H2O]+ 358.09269 177.2
[M+HCOO]- 420.09363 197.3
[M+CH3COO]- 434.10928 204.7
[M+Na-2H]- 396.07010 184.5
[M]+ 375.09488 178.4
[M]- 375.09598 178.4
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

No patent data available for this compound.