PubChemLite - Sasanquin (C21H30O11)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)CC=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O

InChI

InChI=1S/C21H30O11/c1-3-4-10-5-6-12(13(7-10)28-2)31-21-19(27)17(25)16(24)14(32-21)9-30-20-18(26)15(23)11(22)8-29-20/h3,5-7,11,14-27H,1,4,8-9H2,2H3/t11-,14-,15+,16-,17+,18-,19-,20+,21-/m1/s1

InChIKey

FSCNUJMKSQHQSY-OSLYEKKFSA-N

Compound name

(2S,3R,4S,5S,6R)-2-(2-methoxy-4-prop-2-enylphenoxy)-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]+	459.18608	205.9
[M+Na]+	481.16802	208.2
[M-H]-	457.17152	208.6
[M+NH4]+	476.21262	207.5
[M+K]+	497.14196	208.7
[M+H-H2O]+	441.17606	197.0
[M+HCOO]-	503.17700	211.3
[M+CH3COO]-	517.19265	226.1
[M+Na-2H]-	479.15347	201.4
[M]+	458.17825	206.1
[M]-	458.17935	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.18608

205.9

[M+Na]+

481.16802

208.2

[M-H]-

457.17152

208.6

[M+NH4]+

476.21262

207.5

[M+K]+

497.14196

208.7

[M+H-H2O]+

441.17606

197.0

[M+HCOO]-

503.17700

211.3

[M+CH3COO]-

517.19265

226.1

[M+Na-2H]-

479.15347

201.4

[M]+

458.17825

206.1

[M]-

458.17935

206.1

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

Sasanquin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe