PubChemLite - Tegileridine (C28H38N2O2)

Structural Information

Molecular Formula

SMILES

CCO[C@H]1CC[C@@H](C2=CC=CC=C12)NCC[C@]3(CCOC4(C3)CCCC4)C5=CC=CC=N5

InChI

InChI=1S/C28H38N2O2/c1-2-31-25-13-12-24(22-9-3-4-10-23(22)25)29-19-16-27(26-11-5-8-18-30-26)17-20-32-28(21-27)14-6-7-15-28/h3-5,8-11,18,24-25,29H,2,6-7,12-17,19-21H2,1H3/t24-,25-,27+/m0/s1

InChIKey

YUMLNLMFBWBKSK-OHSXHVKISA-N

Compound name

(1S,4S)-4-ethoxy-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine

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]+	435.30061	208.5
[M+Na]+	457.28255	209.5
[M-H]-	433.28605	217.4
[M+NH4]+	452.32715	220.5
[M+K]+	473.25649	204.3
[M+H-H2O]+	417.29059	195.9
[M+HCOO]-	479.29153	220.1
[M+CH3COO]-	493.30718	214.5
[M+Na-2H]-	455.26800	208.5
[M]+	434.29278	201.6
[M]-	434.29388	201.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.30061

208.5

[M+Na]+

457.28255

209.5

[M-H]-

433.28605

217.4

[M+NH4]+

452.32715

220.5

[M+K]+

473.25649

204.3

[M+H-H2O]+

417.29059

195.9

[M+HCOO]-

479.29153

220.1

[M+CH3COO]-

493.30718

214.5

[M+Na-2H]-

455.26800

208.5

[M]+

434.29278

201.6

[M]-

434.29388

201.6

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

Tegileridine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe