PubChemLite - Cephaeline (C28H38N2O4)

Structural Information

Molecular Formula

SMILES

CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)O)OC)OC)OC

InChI

InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23+,24-/m0/s1

InChIKey

DTGZHCFJNDAHEN-OZEXIGSWSA-N

Compound name

(1R)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol

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]+	467.29045	220.6
[M+Na]+	489.27239	233.3
[M+NH4]+	484.31699	227.6
[M+K]+	505.24633	224.5
[M-H]-	465.27589	224.5
[M+Na-2H]-	487.25784	221.4
[M]+	466.28262	223.5
[M]-	466.28372	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.29045

220.6

[M+Na]+

489.27239

233.3

[M+NH4]+

484.31699

227.6

[M+K]+

505.24633

224.5

[M-H]-

465.27589

224.5

[M+Na-2H]-

487.25784

221.4

[M]+

466.28262

223.5

[M]-

466.28372

223.5

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

Cephaeline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe