PubChemLite - Morpholine-4-carboxylic acid [1s-(2-benzyloxy-1r-cyano-ethylcarbamoyl)-3-methyl-butyl]amide (C21H30N4O4)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](C(=O)N[C@@H](COCC1=CC=CC=C1)C#N)NC(=O)N2CCOCC2

InChI

InChI=1S/C21H30N4O4/c1-16(2)12-19(24-21(27)25-8-10-28-11-9-25)20(26)23-18(13-22)15-29-14-17-6-4-3-5-7-17/h3-7,16,18-19H,8-12,14-15H2,1-2H3,(H,23,26)(H,24,27)/t18-,19+/m1/s1

InChIKey

LXEDKIMJQBOMSU-MOPGFXCFSA-N

Compound name

N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide

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]+	403.23398	199.0
[M+Na]+	425.21592	199.5
[M-H]-	401.21942	200.7
[M+NH4]+	420.26052	204.0
[M+K]+	441.18986	197.9
[M+H-H2O]+	385.22396	182.1
[M+HCOO]-	447.22490	209.6
[M+CH3COO]-	461.24055	234.7
[M+Na-2H]-	423.20137	196.3
[M]+	402.22615	191.5
[M]-	402.22725	191.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.23398

199.0

[M+Na]+

425.21592

199.5

[M-H]-

401.21942

200.7

[M+NH4]+

420.26052

204.0

[M+K]+

441.18986

197.9

[M+H-H2O]+

385.22396

182.1

[M+HCOO]-

447.22490

209.6

[M+CH3COO]-

461.24055

234.7

[M+Na-2H]-

423.20137

196.3

[M]+

402.22615

191.5

[M]-

402.22725

191.5

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

Morpholine-4-carboxylic acid [1s-(2-benzyloxy-1r-cyano-ethylcarbamoyl)-3-methyl-butyl]amide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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