102623-18-7 (C21H23NO8)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)NC2=CC=CC=C2C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C

InChI

InChI=1S/C21H23NO8/c1-10-6-5-9-13(11(10)2)22-14-8-4-3-7-12(14)20(28)30-21-17(25)15(23)16(24)18(29-21)19(26)27/h3-9,15-18,21-25H,1-2H3,(H,26,27)/t15-,16-,17+,18-,21-/m0/s1

InChIKey

DAHIGOGKMFBIOR-CURYNPBISA-N

Compound name

(2S,3S,4S,5R,6S)-6-[2-(2,3-dimethylanilino)benzoyl]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]+	418.149636	196.3
[M+Na]+	440.131578	200.4
[M-H]-	416.135084	201.7
[M+NH4]+	435.176183	201.8
[M+K]+	456.105518	199.2
[M+H-H2O]+	400.139620	187.4
[M+HCOO]-	462.140561	208.9
[M+CH3COO]-	476.156211	223.6
[M+Na-2H]-	438.117026	193.2
[M]+	417.14181142	195.4
[M]-	417.14290858	195.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.149636

196.3

[M+Na]+

440.131578

200.4

[M-H]-

416.135084

201.7

[M+NH4]+

435.176183

201.8

[M+K]+

456.105518

199.2

[M+H-H2O]+

400.139620

187.4

[M+HCOO]-

462.140561

208.9

[M+CH3COO]-

476.156211

223.6

[M+Na-2H]-

438.117026

193.2

[M]+

417.14181142

195.4

[M]-

417.14290858

195.4

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

102623-18-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe