Ns00000964 (C22H33NO8)

Structural Information

Molecular Formula

SMILES

CN(CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O)C3C(C(C(C(O3)C(=O)O)O)O)O

InChI

InChI=1S/C22H33NO8/c1-23(20-18(26)16(24)17(25)19(31-20)21(27)28)12-15(22(29)10-4-3-5-11-22)13-6-8-14(30-2)9-7-13/h6-9,15-20,24-26,29H,3-5,10-12H2,1-2H3,(H,27,28)

InChIKey

WJSKBOLCYJCWFU-UHFFFAOYSA-N

Compound name

3,4,5-trihydroxy-6-[[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-methylamino]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]+	440.227876	202.5
[M+Na]+	462.209818	202.0
[M-H]-	438.213324	205.8
[M+NH4]+	457.254423	208.4
[M+K]+	478.183758	202.6
[M+H-H2O]+	422.217860	194.8
[M+HCOO]-	484.218801	209.4
[M+CH3COO]-	498.234451	226.6
[M+Na-2H]-	460.195266	198.3
[M]+	439.22005142	197.7
[M]-	439.22114858	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.227876

202.5

[M+Na]+

462.209818

202.0

[M-H]-

438.213324

205.8

[M+NH4]+

457.254423

208.4

[M+K]+

478.183758

202.6

[M+H-H2O]+

422.217860

194.8

[M+HCOO]-

484.218801

209.4

[M+CH3COO]-

498.234451

226.6

[M+Na-2H]-

460.195266

198.3

[M]+

439.22005142

197.7

[M]-

439.22114858

197.7

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

Ns00000964

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe