PubChemLite - Chembl305848 (C24H28N2O4)

Structural Information

Molecular Formula

SMILES

C[C@H](C1=CC=CC=C1)NC(=O)N2C(=O)C[C@@]2(CC3=CC=CC=C3)C(=O)OC(C)(C)C

InChI

InChI=1S/C24H28N2O4/c1-17(19-13-9-6-10-14-19)25-22(29)26-20(27)16-24(26,21(28)30-23(2,3)4)15-18-11-7-5-8-12-18/h5-14,17H,15-16H2,1-4H3,(H,25,29)/t17-,24+/m1/s1

InChIKey

FOSUHQAUDWLEAC-OSPHWJPCSA-N

Compound name

tert-butyl (2S)-2-benzyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-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]+	409.21218	204.4
[M+Na]+	431.19412	206.3
[M-H]-	407.19762	211.4
[M+NH4]+	426.23872	208.1
[M+K]+	447.16806	207.1
[M+H-H2O]+	391.20216	189.4
[M+HCOO]-	453.20310	219.6
[M+CH3COO]-	467.21875	227.7
[M+Na-2H]-	429.17957	203.9
[M]+	408.20435	213.9
[M]-	408.20545	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.21218

204.4

[M+Na]+

431.19412

206.3

[M-H]-

407.19762

211.4

[M+NH4]+

426.23872

208.1

[M+K]+

447.16806

207.1

[M+H-H2O]+

391.20216

189.4

[M+HCOO]-

453.20310

219.6

[M+CH3COO]-

467.21875

227.7

[M+Na-2H]-

429.17957

203.9

[M]+

408.20435

213.9

[M]-

408.20545

213.9

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

Chembl305848

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe