PubChemLite - Chembl89537 (C36H45N3O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)N4CCOC4=O)O

InChI

InChI=1S/C36H45N3O6/c1-24(2)33(39-18-19-44-36(39)43)35(42)37-29(20-27-14-7-5-8-15-27)22-31(40)30(21-28-16-9-6-10-17-28)38-32(41)23-45-34-25(3)12-11-13-26(34)4/h5-17,24,29-31,33,40H,18-23H2,1-4H3,(H,37,42)(H,38,41)/t29-,30-,31-,33-/m0/s1

InChIKey

NIIYJLOVYOOABU-QUUJSONZSA-N

Compound name

(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)butanamide

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]+	616.33808	251.4
[M+Na]+	638.32002	246.3
[M-H]-	614.32352	259.7
[M+NH4]+	633.36462	248.8
[M+K]+	654.29396	245.4
[M+H-H2O]+	598.32806	239.7
[M+HCOO]-	660.32900	261.5
[M+CH3COO]-	674.34465	268.6
[M+Na-2H]-	636.30547	241.3
[M]+	615.33025	251.6
[M]-	615.33135	251.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

616.33808

251.4

[M+Na]+

638.32002

246.3

[M-H]-

614.32352

259.7

[M+NH4]+

633.36462

248.8

[M+K]+

654.29396

245.4

[M+H-H2O]+

598.32806

239.7

[M+HCOO]-

660.32900

261.5

[M+CH3COO]-

674.34465

268.6

[M+Na-2H]-

636.30547

241.3

[M]+

615.33025

251.6

[M]-

615.33135

251.6

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

Chembl89537

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe