454473-97-3 (C21H30O12)

Structural Information

Molecular Formula

SMILES

C=CCC1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

InChI

InChI=1S/C21H30O12/c1-2-3-9-4-5-10(30-20-18(28)16(26)14(24)12(7-22)32-20)11(6-9)31-21-19(29)17(27)15(25)13(8-23)33-21/h2,4-6,12-29H,1,3,7-8H2/t12-,13-,14-,15-,16+,17+,18-,19-,20-,21-/m1/s1

InChIKey

SFQLDKSMEHBZRN-LWZURRPWSA-N

Compound name

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-prop-2-enyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]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]+	475.181016	209.5
[M+Na]+	497.162958	211.3
[M-H]-	473.166464	209.8
[M+NH4]+	492.207563	209.2
[M+K]+	513.136898	211.6
[M+H-H2O]+	457.171000	200.7
[M+HCOO]-	519.171941	211.8
[M+CH3COO]-	533.187591	227.4
[M+Na-2H]-	495.148406	203.7
[M]+	474.17319142	208.2
[M]-	474.17428858	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.181016

209.5

[M+Na]+

497.162958

211.3

[M-H]-

473.166464

209.8

[M+NH4]+

492.207563

209.2

[M+K]+

513.136898

211.6

[M+H-H2O]+

457.171000

200.7

[M+HCOO]-

519.171941

211.8

[M+CH3COO]-

533.187591

227.4

[M+Na-2H]-

495.148406

203.7

[M]+

474.17319142

208.2

[M]-

474.17428858

208.2

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

454473-97-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe