PubChemLite - Mitiglinide (C19H25NO3)

Structural Information

Molecular Formula

SMILES

C1CC[C@H]2CN(C[C@H]2C1)C(=O)C[C@H](CC3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C19H25NO3/c21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13H2,(H,22,23)/t15-,16+,17-/m0/s1

InChIKey

WPGGHFDDFPHPOB-BBWFWOEESA-N

Compound name

(2S)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoic 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]+	316.19072	177.5
[M+Na]+	338.17266	178.9
[M-H]-	314.17616	180.4
[M+NH4]+	333.21726	191.6
[M+K]+	354.14660	175.2
[M+H-H2O]+	298.18070	169.4
[M+HCOO]-	360.18164	190.0
[M+CH3COO]-	374.19729	203.7
[M+Na-2H]-	336.15811	174.7
[M]+	315.18289	172.0
[M]-	315.18399	172.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

316.19072

177.5

[M+Na]+

338.17266

178.9

[M-H]-

314.17616

180.4

[M+NH4]+

333.21726

191.6

[M+K]+

354.14660

175.2

[M+H-H2O]+

298.18070

169.4

[M+HCOO]-

360.18164

190.0

[M+CH3COO]-

374.19729

203.7

[M+Na-2H]-

336.15811

174.7

[M]+

315.18289

172.0

[M]-

315.18399

172.0

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

Mitiglinide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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