PubChemLite - N-[(1s)-2-{[(1r)-2-(benzyloxy)-1-cyano-1-methylethyl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide (C25H36N4O4)

Structural Information

Molecular Formula

SMILES

C[C@](COCC1=CC=CC=C1)(C#N)NC(=O)[C@H](CC2CCCCC2)NC(=O)N3CCOCC3

InChI

InChI=1S/C25H36N4O4/c1-25(18-26,19-33-17-21-10-6-3-7-11-21)28-23(30)22(16-20-8-4-2-5-9-20)27-24(31)29-12-14-32-15-13-29/h3,6-7,10-11,20,22H,2,4-5,8-9,12-17,19H2,1H3,(H,27,31)(H,28,30)/t22-,25+/m0/s1

InChIKey

MQWUTQCRGGBPBT-WIOPSUGQSA-N

Compound name

N-[(2S)-1-[[(2R)-2-cyano-1-phenylmethoxypropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-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]+	457.28093	210.2
[M+Na]+	479.26287	208.7
[M-H]-	455.26637	213.2
[M+NH4]+	474.30747	212.7
[M+K]+	495.23681	205.0
[M+H-H2O]+	439.27091	192.8
[M+HCOO]-	501.27185	217.2
[M+CH3COO]-	515.28750	241.5
[M+Na-2H]-	477.24832	208.7
[M]+	456.27310	198.4
[M]-	456.27420	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.28093

210.2

[M+Na]+

479.26287

208.7

[M-H]-

455.26637

213.2

[M+NH4]+

474.30747

212.7

[M+K]+

495.23681

205.0

[M+H-H2O]+

439.27091

192.8

[M+HCOO]-

501.27185

217.2

[M+CH3COO]-

515.28750

241.5

[M+Na-2H]-

477.24832

208.7

[M]+

456.27310

198.4

[M]-

456.27420

198.4

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

N-[(1s)-2-{[(1r)-2-(benzyloxy)-1-cyano-1-methylethyl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe