Benzyl beta-primeveroside (C18H26O10)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCC3=CC=CC=C3)O)O)O)O)O)O

InChI

InChI=1S/C18H26O10/c19-10-7-26-17(15(23)12(10)20)27-8-11-13(21)14(22)16(24)18(28-11)25-6-9-4-2-1-3-5-9/h1-5,10-24H,6-8H2/t10-,11-,12+,13-,14+,15-,16-,17+,18-/m1/s1

InChIKey

WOGBNISMMIOPAZ-NWQIESHVSA-N

Compound name

(2R,3R,4S,5S,6R)-2-phenylmethoxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

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]+	403.159876	190.9
[M+Na]+	425.141818	193.1
[M-H]-	401.145324	193.5
[M+NH4]+	420.186423	194.6
[M+K]+	441.115758	193.4
[M+H-H2O]+	385.149860	182.5
[M+HCOO]-	447.150801	197.2
[M+CH3COO]-	461.166451	212.0
[M+Na-2H]-	423.127266	188.9
[M]+	402.15205142	188.5
[M]-	402.15314858	188.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.159876

190.9

[M+Na]+

425.141818

193.1

[M-H]-

401.145324

193.5

[M+NH4]+

420.186423

194.6

[M+K]+

441.115758

193.4

[M+H-H2O]+

385.149860

182.5

[M+HCOO]-

447.150801

197.2

[M+CH3COO]-

461.166451

212.0

[M+Na-2H]-

423.127266

188.9

[M]+

402.15205142

188.5

[M]-

402.15314858

188.5

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

Benzyl beta-primeveroside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe