PubChemLite - 4345-44-2 (C30H44N2O2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C2C(=C1)NC(O2)C3NC4=CC(=CC(=C4O3)C(C)(C)C)C(C)(C)C)C(C)(C)C

InChI

InChI=1S/C30H44N2O2/c1-27(2,3)17-13-19(29(7,8)9)23-21(15-17)31-25(33-23)26-32-22-16-18(28(4,5)6)14-20(24(22)34-26)30(10,11)12/h13-16,25-26,31-32H,1-12H3

InChIKey

FMKHTNUDOGUQNW-UHFFFAOYSA-N

Compound name

5,7-ditert-butyl-2-(5,7-ditert-butyl-2,3-dihydro-1,3-benzoxazol-2-yl)-2,3-dihydro-1,3-benzoxazole

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]+	465.34755	224.2
[M+Na]+	487.32949	230.1
[M-H]-	463.33299	229.2
[M+NH4]+	482.37409	233.1
[M+K]+	503.30343	226.8
[M+H-H2O]+	447.33753	219.7
[M+HCOO]-	509.33847	227.6
[M+CH3COO]-	523.35412	237.1
[M+Na-2H]-	485.31494	223.9
[M]+	464.33972	226.5
[M]-	464.34082	226.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.34755

224.2

[M+Na]+

487.32949

230.1

[M-H]-

463.33299

229.2

[M+NH4]+

482.37409

233.1

[M+K]+

503.30343

226.8

[M+H-H2O]+

447.33753

219.7

[M+HCOO]-

509.33847

227.6

[M+CH3COO]-

523.35412

237.1

[M+Na-2H]-

485.31494

223.9

[M]+

464.33972

226.5

[M]-

464.34082

226.5

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

4345-44-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe