PubChemLite - 1-azetidinecarboxylic acid, 2-[[[(1r)-2-(1,1-dimethylethoxy)-1-methyl-2-oxoethyl]amino]carbonyl]-2-(phenylmethyl)-, phenylmethyl ester (C26H32N2O5)

Structural Information

Molecular Formula

SMILES

C[C@H](C(=O)OC(C)(C)C)NC(=O)C1(CCN1C(=O)OCC2=CC=CC=C2)CC3=CC=CC=C3

InChI

InChI=1S/C26H32N2O5/c1-19(22(29)33-25(2,3)4)27-23(30)26(17-20-11-7-5-8-12-20)15-16-28(26)24(31)32-18-21-13-9-6-10-14-21/h5-14,19H,15-18H2,1-4H3,(H,27,30)/t19-,26?/m1/s1

InChIKey

JQWLMYLEGNFFMP-ICCFGIFFSA-N

Compound name

benzyl 2-benzyl-2-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]azetidine-1-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]+	453.23838	216.4
[M+Na]+	475.22032	216.0
[M-H]-	451.22382	222.6
[M+NH4]+	470.26492	217.8
[M+K]+	491.19426	217.8
[M+H-H2O]+	435.22836	200.8
[M+HCOO]-	497.22930	230.0
[M+CH3COO]-	511.24495	234.4
[M+Na-2H]-	473.20577	214.7
[M]+	452.23055	226.8
[M]-	452.23165	226.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.23838

216.4

[M+Na]+

475.22032

216.0

[M-H]-

451.22382

222.6

[M+NH4]+

470.26492

217.8

[M+K]+

491.19426

217.8

[M+H-H2O]+

435.22836

200.8

[M+HCOO]-

497.22930

230.0

[M+CH3COO]-

511.24495

234.4

[M+Na-2H]-

473.20577

214.7

[M]+

452.23055

226.8

[M]-

452.23165

226.8

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

1-azetidinecarboxylic acid, 2-[[[(1r)-2-(1,1-dimethylethoxy)-1-methyl-2-oxoethyl]amino]carbonyl]-2-(phenylmethyl)-, phenylmethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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