PubChemLite - Candoxatril (C29H41NO7)

Structural Information

Molecular Formula

SMILES

COCCOC[C@H](CC1(CCCC1)C(=O)NC2CCC(CC2)C(=O)O)C(=O)OC3=CC4=C(CCC4)C=C3

InChI

InChI=1S/C29H41NO7/c1-35-15-16-36-19-23(27(33)37-25-12-9-20-5-4-6-22(20)17-25)18-29(13-2-3-14-29)28(34)30-24-10-7-21(8-11-24)26(31)32/h9,12,17,21,23-24H,2-8,10-11,13-16,18-19H2,1H3,(H,30,34)(H,31,32)/t21?,23-,24?/m0/s1

InChIKey

ZTWZVMIYIIVABD-RZMWZJFBSA-N

Compound name

4-[[1-[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-2-(2-methoxyethoxymethyl)-3-oxopropyl]cyclopentanecarbonyl]amino]cyclohexane-1-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]+	516.29558	225.1
[M+Na]+	538.27752	221.0
[M-H]-	514.28102	230.9
[M+NH4]+	533.32212	234.7
[M+K]+	554.25146	219.3
[M+H-H2O]+	498.28556	217.6
[M+HCOO]-	560.28650	235.3
[M+CH3COO]-	574.30215	241.2
[M+Na-2H]-	536.26297	216.8
[M]+	515.28775	222.3
[M]-	515.28885	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.29558

225.1

[M+Na]+

538.27752

221.0

[M-H]-

514.28102

230.9

[M+NH4]+

533.32212

234.7

[M+K]+

554.25146

219.3

[M+H-H2O]+

498.28556

217.6

[M+HCOO]-

560.28650

235.3

[M+CH3COO]-

574.30215

241.2

[M+Na-2H]-

536.26297

216.8

[M]+

515.28775

222.3

[M]-

515.28885

222.3

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

Candoxatril

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe