138921-77-4 (C21H31NO8)

Structural Information

Molecular Formula

SMILES

CN(C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O

InChI

InChI=1S/C21H31NO8/c1-22(2)11-13-6-3-4-9-21(13,28)12-7-5-8-14(10-12)29-20-17(25)15(23)16(24)18(30-20)19(26)27/h5,7-8,10,13,15-18,20,23-25,28H,3-4,6,9,11H2,1-2H3,(H,26,27)/t13-,15+,16+,17-,18+,20-,21+/m1/s1

InChIKey

DSBGQRZOJXSECT-VZFNFROLSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenoxy]-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]+	426.212236	198.8
[M+Na]+	448.194178	199.9
[M-H]-	424.197684	202.7
[M+NH4]+	443.238783	205.7
[M+K]+	464.168118	200.1
[M+H-H2O]+	408.202220	191.2
[M+HCOO]-	470.203161	206.9
[M+CH3COO]-	484.218811	224.1
[M+Na-2H]-	446.179626	195.5
[M]+	425.20441142	194.7
[M]-	425.20550858	194.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.212236

198.8

[M+Na]+

448.194178

199.9

[M-H]-

424.197684

202.7

[M+NH4]+

443.238783

205.7

[M+K]+

464.168118

200.1

[M+H-H2O]+

408.202220

191.2

[M+HCOO]-

470.203161

206.9

[M+CH3COO]-

484.218811

224.1

[M+Na-2H]-

446.179626

195.5

[M]+

425.20441142

194.7

[M]-

425.20550858

194.7

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

138921-77-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe