PubChemLite - Cis-dihydronarciclasine tetracetate (C22H23NO11)

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=C(C4=C(C=C23)OCO4)OC(=O)C

InChI

InChI=1S/C22H23NO11/c1-8(24)31-15-6-13-12-5-14-18(30-7-29-14)20(33-10(3)26)16(12)22(28)23-17(13)21(34-11(4)27)19(15)32-9(2)25/h5,13,15,17,19,21H,6-7H2,1-4H3,(H,23,28)/t13-,15-,17?,19+,21-/m0/s1

InChIKey

KFEHMJDKBKJHRD-DHYQVXFYSA-N

Compound name

[(2S,3R,4S,11bS)-3,4,7-triacetyloxy-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]+	478.13438	200.6
[M+Na]+	500.11632	204.9
[M-H]-	476.11982	204.6
[M+NH4]+	495.16092	207.9
[M+K]+	516.09026	207.6
[M+H-H2O]+	460.12436	194.6
[M+HCOO]-	522.12530	207.1
[M+CH3COO]-	536.14095	237.9
[M+Na-2H]-	498.10177	198.2
[M]+	477.12655	207.4
[M]-	477.12765	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.13438

200.6

[M+Na]+

500.11632

204.9

[M-H]-

476.11982

204.6

[M+NH4]+

495.16092

207.9

[M+K]+

516.09026

207.6

[M+H-H2O]+

460.12436

194.6

[M+HCOO]-

522.12530

207.1

[M+CH3COO]-

536.14095

237.9

[M+Na-2H]-

498.10177

198.2

[M]+

477.12655

207.4

[M]-

477.12765

207.4

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

Cis-dihydronarciclasine tetracetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe