PubChemLite - Carbamic acid, [(1r,5r,6r,7s)/(1s,5r,6r,7r)-4-oxo-6-phenyl-3-(phenylmethyl)-8-oxa-3-azabicyclo[5.1.0]oct-5-yl]-, 1,1-dimethylethyl ester (C24H28N2O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N[C@@H]1[C@H]([C@H]2[C@H](O2)CN(C1=O)CC3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C24H28N2O4/c1-24(2,3)30-23(28)25-20-19(17-12-8-5-9-13-17)21-18(29-21)15-26(22(20)27)14-16-10-6-4-7-11-16/h4-13,18-21H,14-15H2,1-3H3,(H,25,28)/t18-,19-,20-,21-/m1/s1

InChIKey

VDJGMUVRKVNKBN-XRXFAXGQSA-N

Compound name

tert-butyl N-[(1R,5R,6R,7S)-3-benzyl-4-oxo-6-phenyl-8-oxa-3-azabicyclo[5.1.0]octan-5-yl]carbamate

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	194.1
[M+Na]+	431.19412	199.2
[M-H]-	407.19762	204.5
[M+NH4]+	426.23872	198.1
[M+K]+	447.16806	200.9
[M+H-H2O]+	391.20216	186.1
[M+HCOO]-	453.20310	209.4
[M+CH3COO]-	467.21875	227.8
[M+Na-2H]-	429.17957	196.5
[M]+	408.20435	195.4
[M]-	408.20545	195.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.21218

194.1

[M+Na]+

431.19412

199.2

[M-H]-

407.19762

204.5

[M+NH4]+

426.23872

198.1

[M+K]+

447.16806

200.9

[M+H-H2O]+

391.20216

186.1

[M+HCOO]-

453.20310

209.4

[M+CH3COO]-

467.21875

227.8

[M+Na-2H]-

429.17957

196.5

[M]+

408.20435

195.4

[M]-

408.20545

195.4

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

Carbamic acid, [(1r,5r,6r,7s)/(1s,5r,6r,7r)-4-oxo-6-phenyl-3-(phenylmethyl)-8-oxa-3-azabicyclo[5.1.0]oct-5-yl]-, 1,1-dimethylethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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