PubChemLite - Rti 336 (C24H25ClN2O)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=NOC(=C2)[C@@H]3[C@H]4CC[C@H](N4C)C[C@@H]3C5=CC=C(C=C5)Cl

InChI

InChI=1S/C24H25ClN2O/c1-15-3-5-17(6-4-15)21-14-23(28-26-21)24-20(16-7-9-18(25)10-8-16)13-19-11-12-22(24)27(19)2/h3-10,14,19-20,22,24H,11-13H2,1-2H3/t19-,20+,22+,24-/m0/s1

InChIKey

AUXUFNHAVGIVDC-IKJKNFHUSA-N

Compound name

5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methylphenyl)-1,2-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]+	393.17281	198.9
[M+Na]+	415.15475	207.4
[M-H]-	391.15825	209.0
[M+NH4]+	410.19935	212.1
[M+K]+	431.12869	200.3
[M+H-H2O]+	375.16279	189.2
[M+HCOO]-	437.16373	209.6
[M+CH3COO]-	451.17938	208.3
[M+Na-2H]-	413.14020	194.7
[M]+	392.16498	200.3
[M]-	392.16608	200.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.17281

198.9

[M+Na]+

415.15475

207.4

[M-H]-

391.15825

209.0

[M+NH4]+

410.19935

212.1

[M+K]+

431.12869

200.3

[M+H-H2O]+

375.16279

189.2

[M+HCOO]-

437.16373

209.6

[M+CH3COO]-

451.17938

208.3

[M+Na-2H]-

413.14020

194.7

[M]+

392.16498

200.3

[M]-

392.16608

200.3

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

Rti 336

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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