1300037-86-8 (C20H31NO7)

Structural Information

Molecular Formula

SMILES

CC[C@@H](C1=CC(=CC=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)[C@@H](C)CN(C)C

InChI

InChI=1S/C20H31NO7/c1-5-14(11(2)10-21(3)4)12-7-6-8-13(9-12)27-20-17(24)15(22)16(23)18(28-20)19(25)26/h6-9,11,14-18,20,22-24H,5,10H2,1-4H3,(H,25,26)/t11-,14+,15-,16-,17+,18-,20+/m0/s1

InChIKey

CTYJDHSTNLOUMT-PJOQTPGLSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]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]+	398.217326	195.1
[M+Na]+	420.199268	196.7
[M-H]-	396.202774	197.6
[M+NH4]+	415.243873	202.3
[M+K]+	436.173208	197.3
[M+H-H2O]+	380.207310	187.4
[M+HCOO]-	442.208251	206.1
[M+CH3COO]-	456.223901	224.0
[M+Na-2H]-	418.184716	189.4
[M]+	397.20950142	195.5
[M]-	397.21059858	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.217326

195.1

[M+Na]+

420.199268

196.7

[M-H]-

396.202774

197.6

[M+NH4]+

415.243873

202.3

[M+K]+

436.173208

197.3

[M+H-H2O]+

380.207310

187.4

[M+HCOO]-

442.208251

206.1

[M+CH3COO]-

456.223901

224.0

[M+Na-2H]-

418.184716

189.4

[M]+

397.20950142

195.5

[M]-

397.21059858

195.5

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

1300037-86-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe