PubChemLite - 7-deoxy-cis-dihydronarciclasine triacetate (C20H21NO9)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1C[C@@H]2C([C@@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C3=CC4=C(C=C23)OCO4

InChI

InChI=1S/C20H21NO9/c1-8(22)28-16-5-12-11-4-14-15(27-7-26-14)6-13(11)20(25)21-17(12)19(30-10(3)24)18(16)29-9(2)23/h4,6,12,16-19H,5,7H2,1-3H3,(H,21,25)/t12-,16-,17?,18+,19-/m0/s1

InChIKey

PFRIIIIZSBDKMP-XGBDDREESA-N

Compound name

[(2S,3R,4S,11bS)-3,4-diacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] acetate

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]+	420.12892	190.3
[M+Na]+	442.11086	195.5
[M-H]-	418.11436	194.4
[M+NH4]+	437.15546	200.2
[M+K]+	458.08480	196.5
[M+H-H2O]+	402.11890	184.1
[M+HCOO]-	464.11984	198.1
[M+CH3COO]-	478.13549	225.9
[M+Na-2H]-	440.09631	189.4
[M]+	419.12109	194.4
[M]-	419.12219	194.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.12892

190.3

[M+Na]+

442.11086

195.5

[M-H]-

418.11436

194.4

[M+NH4]+

437.15546

200.2

[M+K]+

458.08480

196.5

[M+H-H2O]+

402.11890

184.1

[M+HCOO]-

464.11984

198.1

[M+CH3COO]-

478.13549

225.9

[M+Na-2H]-

440.09631

189.4

[M]+

419.12109

194.4

[M]-

419.12219

194.4

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

7-deoxy-cis-dihydronarciclasine triacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe