Ns00067702 (C24H28ClN3O10)

Structural Information

Molecular Formula

SMILES

COC(=O)NC1=CC=CC=C1COC2C(CN(N2)C3=CC=C(C=C3)Cl)OC4C(C(C(C(O4)C(=O)O)O)O)O

InChI

InChI=1S/C24H28ClN3O10/c1-35-24(34)26-15-5-3-2-4-12(15)11-36-21-16(10-28(27-21)14-8-6-13(25)7-9-14)37-23-19(31)17(29)18(30)20(38-23)22(32)33/h2-9,16-21,23,27,29-31H,10-11H2,1H3,(H,26,34)(H,32,33)

InChIKey

KXGCEXAFMANOPU-UHFFFAOYSA-N

Compound name

6-[1-(4-chlorophenyl)-3-[[2-(methoxycarbonylamino)phenyl]methoxy]pyrazolidin-4-yl]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]+	554.153576	219.5
[M+Na]+	576.135518	221.1
[M-H]-	552.139024	224.2
[M+NH4]+	571.180123	218.3
[M+K]+	592.109458	219.7
[M+H-H2O]+	536.143560	210.5
[M+HCOO]-	598.144501	222.3
[M+CH3COO]-	612.160151	242.4
[M+Na-2H]-	574.120966	213.4
[M]+	553.14575142	220.2
[M]-	553.14684858	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.153576

219.5

[M+Na]+

576.135518

221.1

[M-H]-

552.139024

224.2

[M+NH4]+

571.180123

218.3

[M+K]+

592.109458

219.7

[M+H-H2O]+

536.143560

210.5

[M+HCOO]-

598.144501

222.3

[M+CH3COO]-

612.160151

242.4

[M+Na-2H]-

574.120966

213.4

[M]+

553.14575142

220.2

[M]-

553.14684858

220.2

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

Ns00067702

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe