Compound np-008496 (C19H28O10)

Structural Information

Molecular Formula

SMILES

CCC(C)(C(C(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O

InChI

InChI=1S/C19H28O10/c1-3-19(2,26)16(24)17(25)27-9-10-4-6-11(7-5-10)28-18-15(23)14(22)13(21)12(8-20)29-18/h4-7,12-16,18,20-24,26H,3,8-9H2,1-2H3/t12-,13-,14+,15-,16?,18-,19?/m1/s1

InChIKey

UKSHFSUBKYPKMO-VDKCXIARSA-N

Compound name

[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-3-methylpentanoate

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]+	417.175516	192.8
[M+Na]+	439.157458	194.3
[M-H]-	415.160964	191.4
[M+NH4]+	434.202063	197.2
[M+K]+	455.131398	194.8
[M+H-H2O]+	399.165500	185.7
[M+HCOO]-	461.166441	199.4
[M+CH3COO]-	475.182091	214.8
[M+Na-2H]-	437.142906	190.4
[M]+	416.16769142	193.2
[M]-	416.16878858	193.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.175516

192.8

[M+Na]+

439.157458

194.3

[M-H]-

415.160964

191.4

[M+NH4]+

434.202063

197.2

[M+K]+

455.131398

194.8

[M+H-H2O]+

399.165500

185.7

[M+HCOO]-

461.166441

199.4

[M+CH3COO]-

475.182091

214.8

[M+Na-2H]-

437.142906

190.4

[M]+

416.16769142

193.2

[M]-

416.16878858

193.2

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

Compound np-008496

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe