Chembl3544868 (C23H25ClO10)

Structural Information

Molecular Formula

SMILES

CC(C)(C(=O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)OC2=CC=C(C=C2)C(C3=CC=C(C=C3)Cl)O

InChI

InChI=1S/C23H25ClO10/c1-23(2,22(31)33-21-18(28)16(26)17(27)19(32-21)20(29)30)34-14-9-5-12(6-10-14)15(25)11-3-7-13(24)8-4-11/h3-10,15-19,21,25-28H,1-2H3,(H,29,30)/t15?,16-,17-,18+,19-,21?/m0/s1

InChIKey

UJNGWDHZBYRDRO-FRYOACGXSA-N

Compound name

(2S,3S,4S,5R)-6-[2-[4-[(4-chlorophenyl)-hydroxymethyl]phenoxy]-2-methylpropanoyl]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]+	497.120896	205.0
[M+Na]+	519.102838	208.0
[M-H]-	495.106344	208.9
[M+NH4]+	514.147443	207.6
[M+K]+	535.076778	207.6
[M+H-H2O]+	479.110880	198.1
[M+HCOO]-	541.111821	208.3
[M+CH3COO]-	555.127471	230.4
[M+Na-2H]-	517.088286	202.1
[M]+	496.11307142	207.9
[M]-	496.11416858	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.120896

205.0

[M+Na]+

519.102838

208.0

[M-H]-

495.106344

208.9

[M+NH4]+

514.147443

207.6

[M+K]+

535.076778

207.6

[M+H-H2O]+

479.110880

198.1

[M+HCOO]-

541.111821

208.3

[M+CH3COO]-

555.127471

230.4

[M+Na-2H]-

517.088286

202.1

[M]+

496.11307142

207.9

[M]-

496.11416858

207.9

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

Chembl3544868

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe