PubChemLite - Bi 135585 (C28H32N2O4)

Structural Information

Molecular Formula

SMILES

C[C@H](C1=CC=C(C=C1)C2=CC(=O)N(C=C2)C)N3CC[C@@](OC3=O)(CC(C)(C)O)C4=CC=CC=C4

InChI

InChI=1S/C28H32N2O4/c1-20(21-10-12-22(13-11-21)23-14-16-29(4)25(31)18-23)30-17-15-28(34-26(30)32,19-27(2,3)33)24-8-6-5-7-9-24/h5-14,16,18,20,33H,15,17,19H2,1-4H3/t20-,28-/m1/s1

InChIKey

TXNPQZGSVXLGGP-PIIWDFAUSA-N

Compound name

(6R)-6-(2-hydroxy-2-methylpropyl)-3-[(1R)-1-[4-(1-methyl-2-oxopyridin-4-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one

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]+	461.24348	215.2
[M+Na]+	483.22542	220.3
[M-H]-	459.22892	223.9
[M+NH4]+	478.27002	219.8
[M+K]+	499.19936	216.0
[M+H-H2O]+	443.23346	202.8
[M+HCOO]-	505.23440	226.0
[M+CH3COO]-	519.25005	233.7
[M+Na-2H]-	481.21087	215.4
[M]+	460.23565	214.4
[M]-	460.23675	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.24348

215.2

[M+Na]+

483.22542

220.3

[M-H]-

459.22892

223.9

[M+NH4]+

478.27002

219.8

[M+K]+

499.19936

216.0

[M+H-H2O]+

443.23346

202.8

[M+HCOO]-

505.23440

226.0

[M+CH3COO]-

519.25005

233.7

[M+Na-2H]-

481.21087

215.4

[M]+

460.23565

214.4

[M]-

460.23675

214.4

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

Bi 135585

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe