Ns00000935 (C22H33NO8)

Structural Information

Molecular Formula

SMILES

CN(C)CC1CCCCC1(C2=CC(=CC=C2)OC)OC3C(C(C(C(O3)C(=O)O)O)O)O

InChI

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

InChIKey

CCAXMZMXKGWCIF-UHFFFAOYSA-N

Compound name

6-[2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl]oxy-3,4,5-trihydroxyoxane-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	203.6
[M-H]-	438.213324	207.6
[M+NH4]+	457.254423	209.5
[M+K]+	478.183758	204.3
[M+H-H2O]+	422.217860	194.4
[M+HCOO]-	484.218801	211.8
[M+CH3COO]-	498.234451	228.9
[M+Na-2H]-	460.195266	199.1
[M]+	439.22005142	200.5
[M]-	439.22114858	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.227876

202.5

[M+Na]+

462.209818

203.6

[M-H]-

438.213324

207.6

[M+NH4]+

457.254423

209.5

[M+K]+

478.183758

204.3

[M+H-H2O]+

422.217860

194.4

[M+HCOO]-

484.218801

211.8

[M+CH3COO]-

498.234451

228.9

[M+Na-2H]-

460.195266

199.1

[M]+

439.22005142

200.5

[M]-

439.22114858

200.5

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

Ns00000935

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe