PubChemLite - Carbamate derivative (C36H39N3O7)

Structural Information

Molecular Formula

SMILES

C1COC[C@H]1OC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@]3(C(=O)C(C=N3)C4[C@@H](CC5=CC=CC=C45)OC(=O)N)CC6=CC=CC=C6)O

InChI

InChI=1S/C36H39N3O7/c37-34(42)46-31-18-25-13-7-8-14-27(25)32(31)28-21-38-36(33(28)41,19-24-11-5-2-6-12-24)20-30(40)29(17-23-9-3-1-4-10-23)39-35(43)45-26-15-16-44-22-26/h1-14,21,26,28-32,40H,15-20,22H2,(H2,37,42)(H,39,43)/t26-,28?,29-,30-,31+,32?,36-/m0/s1

InChIKey

AKZWRTCWNXHHFR-PDIZUQLASA-N

Compound name

[(3S)-oxolan-3-yl] N-[(2S,3S)-4-[(5S)-5-benzyl-3-[(2R)-2-carbamoyloxy-2,3-dihydro-1H-inden-1-yl]-4-oxo-3H-pyrrol-5-yl]-3-hydroxy-1-phenylbutan-2-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]+	626.28608	246.2
[M+Na]+	648.26802	251.8
[M+NH4]+	643.31262	250.3
[M+K]+	664.24196	251.9
[M-H]-	624.27152	253.3
[M+Na-2H]-	646.25347	250.9
[M]+	625.27825	248.5
[M]-	625.27935	248.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

626.28608

246.2

[M+Na]+

648.26802

251.8

[M+NH4]+

643.31262

250.3

[M+K]+

664.24196

251.9

[M-H]-

624.27152

253.3

[M+Na-2H]-

646.25347

250.9

[M]+

625.27825

248.5

[M]-

625.27935

248.5

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

Carbamate derivative

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe