PubChemLite - Trans-dihydronarciclasine tetracetate (C22H23NO12)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1[C@@H]([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)O

InChI

InChI=1S/C22H23NO12/c1-7(24)32-18-14-11(5-12-17(18)31-6-30-12)13-15(23-22(14)29)19(33-8(2)25)21(35-10(4)27)20(16(13)28)34-9(3)26/h5,13,15-16,19-21,28H,6H2,1-4H3,(H,23,29)/t13-,15?,16-,19+,20+,21+/m1/s1

InChIKey

HSMABLDMRDUUNW-LZRAMSBISA-N

Compound name

[(1R,2S,3S,4S,11bR)-2,3,7-triacetyloxy-1-hydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-4-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]+	494.12932	202.6
[M+Na]+	516.11126	206.7
[M-H]-	492.11476	205.5
[M+NH4]+	511.15586	208.5
[M+K]+	532.08520	209.9
[M+H-H2O]+	476.11930	197.0
[M+HCOO]-	538.12024	207.6
[M+CH3COO]-	552.13589	240.3
[M+Na-2H]-	514.09671	199.8
[M]+	493.12149	209.6
[M]-	493.12259	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.12932

202.6

[M+Na]+

516.11126

206.7

[M-H]-

492.11476

205.5

[M+NH4]+

511.15586

208.5

[M+K]+

532.08520

209.9

[M+H-H2O]+

476.11930

197.0

[M+HCOO]-

538.12024

207.6

[M+CH3COO]-

552.13589

240.3

[M+Na-2H]-

514.09671

199.8

[M]+

493.12149

209.6

[M]-

493.12259

209.6

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

Trans-dihydronarciclasine tetracetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe