PubChemLite - 1428328-51-1 (C41H46N2O2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC=C(C=C1)CC(CC2=CC=C(C=C2)C(C)(C)C)(C3=N[C@H](CO3)C4=CC=CC=C4)C5=N[C@H](CO5)C6=CC=CC=C6

InChI

InChI=1S/C41H46N2O2/c1-39(2,3)33-21-17-29(18-22-33)25-41(26-30-19-23-34(24-20-30)40(4,5)6,37-42-35(27-44-37)31-13-9-7-10-14-31)38-43-36(28-45-38)32-15-11-8-12-16-32/h7-24,35-36H,25-28H2,1-6H3/t35-,36-/m1/s1

InChIKey

CONTYZSPSXHNNJ-LQFQNGICSA-N

Compound name

(4S)-2-[1,3-bis(4-tert-butylphenyl)-2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4-phenyl-4,5-dihydro-1,3-oxazole

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]+	599.36324	247.9
[M+Na]+	621.34518	249.7
[M-H]-	597.34868	263.8
[M+NH4]+	616.38978	247.3
[M+K]+	637.31912	245.1
[M+H-H2O]+	581.35322	236.0
[M+HCOO]-	643.35416	257.1
[M+CH3COO]-	657.36981	252.6
[M+Na-2H]-	619.33063	244.1
[M]+	598.35541	248.2
[M]-	598.35651	248.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.36324

247.9

[M+Na]+

621.34518

249.7

[M-H]-

597.34868

263.8

[M+NH4]+

616.38978

247.3

[M+K]+

637.31912

245.1

[M+H-H2O]+

581.35322

236.0

[M+HCOO]-

643.35416

257.1

[M+CH3COO]-

657.36981

252.6

[M+Na-2H]-

619.33063

244.1

[M]+

598.35541

248.2

[M]-

598.35651

248.2

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

1428328-51-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe