PubChemLite - Ns00117813 (C22H21Cl2NO11)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)CC(=O)OCC(=O)O)NC2=C(C=C(C=C2Cl)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)Cl

InChI

InChI=1S/C22H21Cl2NO11/c23-11-6-10(35-22-19(31)17(29)18(30)20(36-22)21(32)33)7-12(24)16(11)25-13-4-2-1-3-9(13)5-15(28)34-8-14(26)27/h1-4,6-7,17-20,22,25,29-31H,5,8H2,(H,26,27)(H,32,33)/t17-,18-,19+,20-,22?/m0/s1

InChIKey

YDTXNQMKVXJXMQ-QAKXDBDYSA-N

Compound name

(2S,3S,4S,5R)-6-[4-[2-[2-(carboxymethoxy)-2-oxoethyl]anilino]-3,5-dichlorophenoxy]-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]+	546.05648	208.8
[M+Na]+	568.03842	212.9
[M-H]-	544.04192	213.0
[M+NH4]+	563.08302	210.2
[M+K]+	584.01236	212.2
[M+H-H2O]+	528.04646	202.6
[M+HCOO]-	590.04740	210.9
[M+CH3COO]-	604.06305	241.4
[M+Na-2H]-	566.02387	204.4
[M]+	545.04865	214.6
[M]-	545.04975	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.05648

208.8

[M+Na]+

568.03842

212.9

[M-H]-

544.04192

213.0

[M+NH4]+

563.08302

210.2

[M+K]+

584.01236

212.2

[M+H-H2O]+

528.04646

202.6

[M+HCOO]-

590.04740

210.9

[M+CH3COO]-

604.06305

241.4

[M+Na-2H]-

566.02387

204.4

[M]+

545.04865

214.6

[M]-

545.04975

214.6

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

Ns00117813

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe