PubChemLite - Methanone, (4-nitrophenyl)(4-(beta-d-xylopyranosyloxy)phenyl)- (C18H17NO8)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)C(=O)C3=CC=C(C=C3)[N+](=O)[O-])O)O)O

InChI

InChI=1S/C18H17NO8/c20-14-9-26-18(17(23)16(14)22)27-13-7-3-11(4-8-13)15(21)10-1-5-12(6-2-10)19(24)25/h1-8,14,16-18,20,22-23H,9H2/t14-,16+,17-,18+/m1/s1

InChIKey

NDSLOJPCFZVFLS-SPUZQDLCSA-N

Compound name

(4-nitrophenyl)-[4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methanone

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	376.10271	182.3
[M+Na]+	398.08465	194.1
[M+NH4]+	393.12925	186.9
[M+K]+	414.05859	193.4
[M-H]-	374.08815	187.5
[M+Na-2H]-	396.07010	186.7
[M]+	375.09488	185.0
[M]-	375.09598	185.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.10271

182.3

[M+Na]+

398.08465

194.1

[M+NH4]+

393.12925

186.9

[M+K]+

414.05859

193.4

[M-H]-

374.08815

187.5

[M+Na-2H]-

396.07010

186.7

[M]+

375.09488

185.0

[M]-

375.09598

185.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe