Chembl3544642 (C24H23NO9)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=C(OC(=N2)CCC(=O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=CC=C4

InChI

InChI=1S/C24H23NO9/c26-16(33-24-20(29)18(27)19(28)22(34-24)23(30)31)12-11-15-25-17(13-7-3-1-4-8-13)21(32-15)14-9-5-2-6-10-14/h1-10,18-20,22,24,27-29H,11-12H2,(H,30,31)/t18-,19-,20+,22-,24?/m0/s1

InChIKey

ZONKPOICDFFRNF-UGQOMJHJSA-N

Compound name

(2S,3S,4S,5R)-6-[3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoyloxy]-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]+	470.144546	206.7
[M+Na]+	492.126488	210.0
[M-H]-	468.129994	214.6
[M+NH4]+	487.171093	208.6
[M+K]+	508.100428	209.4
[M+H-H2O]+	452.134530	197.2
[M+HCOO]-	514.135471	217.2
[M+CH3COO]-	528.151121	227.0
[M+Na-2H]-	490.111936	202.8
[M]+	469.13672142	207.7
[M]-	469.13781858	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.144546

206.7

[M+Na]+

492.126488

210.0

[M-H]-

468.129994

214.6

[M+NH4]+

487.171093

208.6

[M+K]+

508.100428

209.4

[M+H-H2O]+

452.134530

197.2

[M+HCOO]-

514.135471

217.2

[M+CH3COO]-

528.151121

227.0

[M+Na-2H]-

490.111936

202.8

[M]+

469.13672142

207.7

[M]-

469.13781858

207.7

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

Chembl3544642

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe