PubChemLite - 2-[(4s)-4,5-dihydro-4-(1-methylethyl)-2-oxazolyl]-n-{2-[(4s)-4-(1,1-dimethylethyl)-4,5-dihydro-2-oxazolyl]phenyl}benzenamine (C25H31N3O2)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1COC(=N1)C2=CC=CC=C2NC3=CC=CC=C3C4=N[C@H](CO4)C(C)(C)C

InChI

InChI=1S/C25H31N3O2/c1-16(2)21-14-29-23(27-21)17-10-6-8-12-19(17)26-20-13-9-7-11-18(20)24-28-22(15-30-24)25(3,4)5/h6-13,16,21-22,26H,14-15H2,1-5H3/t21-,22-/m1/s1

InChIKey

FIJNPJIMVUCDHH-FGZHOGPDSA-N

Compound name

N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]aniline

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]+	406.24892	201.5
[M+Na]+	428.23086	206.5
[M-H]-	404.23436	213.2
[M+NH4]+	423.27546	209.9
[M+K]+	444.20480	203.8
[M+H-H2O]+	388.23890	192.3
[M+HCOO]-	450.23984	217.8
[M+CH3COO]-	464.25549	210.6
[M+Na-2H]-	426.21631	199.4
[M]+	405.24109	202.8
[M]-	405.24219	202.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.24892

201.5

[M+Na]+

428.23086

206.5

[M-H]-

404.23436

213.2

[M+NH4]+

423.27546

209.9

[M+K]+

444.20480

203.8

[M+H-H2O]+

388.23890

192.3

[M+HCOO]-

450.23984

217.8

[M+CH3COO]-

464.25549

210.6

[M+Na-2H]-

426.21631

199.4

[M]+

405.24109

202.8

[M]-

405.24219

202.8

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

2-[(4s)-4,5-dihydro-4-(1-methylethyl)-2-oxazolyl]-n-{2-[(4s)-4-(1,1-dimethylethyl)-4,5-dihydro-2-oxazolyl]phenyl}benzenamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe