PubChemLite - Oxethazaine (C28H41N3O3)

Structural Information

Molecular Formula

SMILES

CC(C)(CC1=CC=CC=C1)N(C)C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC2=CC=CC=C2

InChI

InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3

InChIKey

FTLDJPRFCGDUFH-UHFFFAOYSA-N

Compound name

2-[2-hydroxyethyl-[2-[methyl-(2-methyl-1-phenylpropan-2-yl)amino]-2-oxoethyl]amino]-N-methyl-N-(2-methyl-1-phenylpropan-2-yl)acetamide

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]+	468.32208	218.7
[M+Na]+	490.30402	217.1
[M-H]-	466.30752	225.8
[M+NH4]+	485.34862	226.3
[M+K]+	506.27796	216.8
[M+H-H2O]+	450.31206	208.6
[M+HCOO]-	512.31300	237.2
[M+CH3COO]-	526.32865	251.4
[M+Na-2H]-	488.28947	218.2
[M]+	467.31425	222.9
[M]-	467.31535	222.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.32208

218.7

[M+Na]+

490.30402

217.1

[M-H]-

466.30752

225.8

[M+NH4]+

485.34862

226.3

[M+K]+

506.27796

216.8

[M+H-H2O]+

450.31206

208.6

[M+HCOO]-

512.31300

237.2

[M+CH3COO]-

526.32865

251.4

[M+Na-2H]-

488.28947

218.2

[M]+

467.31425

222.9

[M]-

467.31535

222.9

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

Oxethazaine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe