Ns00117043 (C21H24O8)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O

InChI

InChI=1S/C21H24O8/c1-21(2,11-3-7-13(22)8-4-11)12-5-9-14(10-6-12)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h3-10,15-18,20,22-25H,1-2H3,(H,26,27)/t15-,16-,17+,18-,20?/m0/s1

InChIKey

KHZOXXYQSBJDHB-BCHVZBRRSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]oxane-2-carboxylic acid

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]+	405.154406	192.3
[M+Na]+	427.136348	196.2
[M-H]-	403.139854	196.2
[M+NH4]+	422.180953	197.9
[M+K]+	443.110288	194.7
[M+H-H2O]+	387.144390	184.3
[M+HCOO]-	449.145331	201.6
[M+CH3COO]-	463.160981	215.3
[M+Na-2H]-	425.121796	191.4
[M]+	404.14658142	190.8
[M]-	404.14767858	190.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.154406

192.3

[M+Na]+

427.136348

196.2

[M-H]-

403.139854

196.2

[M+NH4]+

422.180953

197.9

[M+K]+

443.110288

194.7

[M+H-H2O]+

387.144390

184.3

[M+HCOO]-

449.145331

201.6

[M+CH3COO]-

463.160981

215.3

[M+Na-2H]-

425.121796

191.4

[M]+

404.14658142

190.8

[M]-

404.14767858

190.8

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

Ns00117043

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe