PubChemLite - Methyl 2-[[1-[1-[(2-methoxy-2-oxo-ethyl)carbamoyl]butyl]-4-oxo-azetidine-2-carbonyl]amino]-3-phenyl-propanoate (C22H29N3O7)

Structural Information

Molecular Formula

SMILES

CCCC(C(=O)NCC(=O)OC)N1C(CC1=O)C(=O)NC(CC2=CC=CC=C2)C(=O)OC

InChI

InChI=1S/C22H29N3O7/c1-4-8-16(20(28)23-13-19(27)31-2)25-17(12-18(25)26)21(29)24-15(22(30)32-3)11-14-9-6-5-7-10-14/h5-7,9-10,15-17H,4,8,11-13H2,1-3H3,(H,23,28)(H,24,29)

InChIKey

BEDQPXJLXGZDFG-UHFFFAOYSA-N

Compound name

methyl 2-[[1-[1-[(2-methoxy-2-oxoethyl)amino]-1-oxopentan-2-yl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate

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]+	448.20784	213.8
[M+Na]+	470.18978	211.2
[M-H]-	446.19328	216.7
[M+NH4]+	465.23438	212.7
[M+K]+	486.16372	215.2
[M+H-H2O]+	430.19782	196.9
[M+HCOO]-	492.19876	228.3
[M+CH3COO]-	506.21441	238.7
[M+Na-2H]-	468.17523	206.6
[M]+	447.20001	225.1
[M]-	447.20111	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.20784

213.8

[M+Na]+

470.18978

211.2

[M-H]-

446.19328

216.7

[M+NH4]+

465.23438

212.7

[M+K]+

486.16372

215.2

[M+H-H2O]+

430.19782

196.9

[M+HCOO]-

492.19876

228.3

[M+CH3COO]-

506.21441

238.7

[M+Na-2H]-

468.17523

206.6

[M]+

447.20001

225.1

[M]-

447.20111

225.1

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

Methyl 2-[[1-[1-[(2-methoxy-2-oxo-ethyl)carbamoyl]butyl]-4-oxo-azetidine-2-carbonyl]amino]-3-phenyl-propanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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