PubChemLite - 2-azetidinecarboxylic acid, 1-[2-[(1h-1,2,3-benzotriazol-1-ylmethyl)amino]-2-oxo-1-(phenylmethyl)ethyl]-4-oxo-, phenylmethyl ester (C27H25N5O4)

Structural Information

Molecular Formula

SMILES

C1C(N(C1=O)C(CC2=CC=CC=C2)C(=O)NCN3C4=CC=CC=C4N=N3)C(=O)OCC5=CC=CC=C5

InChI

InChI=1S/C27H25N5O4/c33-25-16-24(27(35)36-17-20-11-5-2-6-12-20)32(25)23(15-19-9-3-1-4-10-19)26(34)28-18-31-22-14-8-7-13-21(22)29-30-31/h1-14,23-24H,15-18H2,(H,28,34)

InChIKey

WMWXIMATMOBAAO-UHFFFAOYSA-N

Compound name

benzyl 1-[1-(benzotriazol-1-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]-4-oxoazetidine-2-carboxylate

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]+	484.19792	215.0
[M+Na]+	506.17986	217.4
[M-H]-	482.18336	222.2
[M+NH4]+	501.22446	211.5
[M+K]+	522.15380	215.3
[M+H-H2O]+	466.18790	195.6
[M+HCOO]-	528.18884	229.4
[M+CH3COO]-	542.20449	240.1
[M+Na-2H]-	504.16531	214.4
[M]+	483.19009	225.2
[M]-	483.19119	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.19792

215.0

[M+Na]+

506.17986

217.4

[M-H]-

482.18336

222.2

[M+NH4]+

501.22446

211.5

[M+K]+

522.15380

215.3

[M+H-H2O]+

466.18790

195.6

[M+HCOO]-

528.18884

229.4

[M+CH3COO]-

542.20449

240.1

[M+Na-2H]-

504.16531

214.4

[M]+

483.19009

225.2

[M]-

483.19119

225.2

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

2-azetidinecarboxylic acid, 1-[2-[(1h-1,2,3-benzotriazol-1-ylmethyl)amino]-2-oxo-1-(phenylmethyl)ethyl]-4-oxo-, phenylmethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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