PubChemLite - 862605-48-9 (C25H33N3O3)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1COC(=N1)C(C)(CC2=N[C@@H]3[C@H](O2)CC4=CC=CC=C34)C5=N[C@H](CO5)C(C)C

InChI

InChI=1S/C25H33N3O3/c1-14(2)18-12-29-23(26-18)25(5,24-27-19(13-30-24)15(3)4)11-21-28-22-17-9-7-6-8-16(17)10-20(22)31-21/h6-9,14-15,18-20,22H,10-13H2,1-5H3/t18-,19-,20-,22+/m1/s1

InChIKey

KUEHNHRINDVDDG-VMBXEPDQSA-N

Compound name

(3aR,8bS)-2-[2,2-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4,8b-dihydro-3aH-indeno[1,2-d][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]+	424.25948	204.6
[M+Na]+	446.24142	209.6
[M-H]-	422.24492	214.9
[M+NH4]+	441.28602	215.5
[M+K]+	462.21536	209.8
[M+H-H2O]+	406.24946	200.1
[M+HCOO]-	468.25040	215.2
[M+CH3COO]-	482.26605	213.3
[M+Na-2H]-	444.22687	197.0
[M]+	423.25165	209.0
[M]-	423.25275	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.25948

204.6

[M+Na]+

446.24142

209.6

[M-H]-

422.24492

214.9

[M+NH4]+

441.28602

215.5

[M+K]+

462.21536

209.8

[M+H-H2O]+

406.24946

200.1

[M+HCOO]-

468.25040

215.2

[M+CH3COO]-

482.26605

213.3

[M+Na-2H]-

444.22687

197.0

[M]+

423.25165

209.0

[M]-

423.25275

209.0

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

862605-48-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe