53xt40j50q (C21H23NO9)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1NC2=CC=CC=C2C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)CO

InChI

InChI=1S/C21H23NO9/c1-10-11(9-23)5-4-8-13(10)22-14-7-3-2-6-12(14)20(29)31-21-17(26)15(24)16(25)18(30-21)19(27)28/h2-8,15-18,21-26H,9H2,1H3,(H,27,28)/t15-,16-,17+,18-,21-/m0/s1

InChIKey

GQQNPPRHZMQONU-CURYNPBISA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[3-(hydroxymethyl)-2-methylanilino]benzoyl]oxyoxane-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]+	434.144546	198.5
[M+Na]+	456.126488	201.7
[M-H]-	432.129994	202.4
[M+NH4]+	451.171093	202.4
[M+K]+	472.100428	200.7
[M+H-H2O]+	416.134530	189.4
[M+HCOO]-	478.135471	209.7
[M+CH3COO]-	492.151121	224.4
[M+Na-2H]-	454.111936	195.2
[M]+	433.13672142	197.2
[M]-	433.13781858	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.144546

198.5

[M+Na]+

456.126488

201.7

[M-H]-

432.129994

202.4

[M+NH4]+

451.171093

202.4

[M+K]+

472.100428

200.7

[M+H-H2O]+

416.134530

189.4

[M+HCOO]-

478.135471

209.7

[M+CH3COO]-

492.151121

224.4

[M+Na-2H]-

454.111936

195.2

[M]+

433.13672142

197.2

[M]-

433.13781858

197.2

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

53xt40j50q

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe