PubChemLite - 2-[3-(1-ethoxycarbonyl-2-methyl-propylcarbamoyl)-2,3-dihydroxy-propionylamino]-3-methyl-butyric acid, ethyl ester (C18H32N2O8)

Structural Information

Molecular Formula

SMILES

CCOC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)OCC)O)O

InChI

InChI=1S/C18H32N2O8/c1-7-27-17(25)11(9(3)4)19-15(23)13(21)14(22)16(24)20-12(10(5)6)18(26)28-8-2/h9-14,21-22H,7-8H2,1-6H3,(H,19,23)(H,20,24)/t11-,12-,13-,14-/m0/s1

InChIKey

HAVPUCFVHUHRIH-XUXIUFHCSA-N

Compound name

ethyl (2S)-2-[[(2S,3S)-4-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-2,3-dihydroxy-4-oxobutanoyl]amino]-3-methylbutanoate

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]+	405.22313	203.1
[M+Na]+	427.20507	214.2
[M-H]-	403.20857	212.7
[M+NH4]+	422.24967	214.8
[M+K]+	443.17901	209.6
[M+H-H2O]+	387.21311	206.3
[M+HCOO]-	449.21405	191.6
[M+CH3COO]-	463.22970	228.3
[M+Na-2H]-	425.19052	197.2
[M]+	404.21530	198.2
[M]-	404.21640	198.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.22313

203.1

[M+Na]+

427.20507

214.2

[M-H]-

403.20857

212.7

[M+NH4]+

422.24967

214.8

[M+K]+

443.17901

209.6

[M+H-H2O]+

387.21311

206.3

[M+HCOO]-

449.21405

191.6

[M+CH3COO]-

463.22970

228.3

[M+Na-2H]-

425.19052

197.2

[M]+

404.21530

198.2

[M]-

404.21640

198.2

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

2-[3-(1-ethoxycarbonyl-2-methyl-propylcarbamoyl)-2,3-dihydroxy-propionylamino]-3-methyl-butyric acid, ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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