PubChemLite - Delphinine (C33H45NO9)

Structural Information

Molecular Formula

SMILES

CC(=O)OC12CC(C3(CC(C1C3OC(=O)C4=CC=CC=C4)C56C(CCC7(C5C(C2C6N(C7)C)OC)COC)OC)O)OC

InChI

InChI=1S/C33H45NO9/c1-18(35)43-32-15-22(40-5)31(37)14-20(23(32)28(31)42-29(36)19-10-8-7-9-11-19)33-21(39-4)12-13-30(17-38-3)16-34(2)27(33)24(32)25(41-6)26(30)33/h7-11,20-28,37H,12-17H2,1-6H3

InChIKey

REVYTWNGZDPRKE-UHFFFAOYSA-N

Compound name

[8-acetyloxy-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

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]+	600.31673	233.7
[M+Na]+	622.29867	235.3
[M-H]-	598.30217	235.3
[M+NH4]+	617.34327	249.7
[M+K]+	638.27261	233.0
[M+H-H2O]+	582.30671	224.5
[M+HCOO]-	644.30765	231.6
[M+CH3COO]-	658.32330	262.1
[M+Na-2H]-	620.28412	231.4
[M]+	599.30890	239.5
[M]-	599.31000	239.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

600.31673

233.7

[M+Na]+

622.29867

235.3

[M-H]-

598.30217

235.3

[M+NH4]+

617.34327

249.7

[M+K]+

638.27261

233.0

[M+H-H2O]+

582.30671

224.5

[M+HCOO]-

644.30765

231.6

[M+CH3COO]-

658.32330

262.1

[M+Na-2H]-

620.28412

231.4

[M]+

599.30890

239.5

[M]-

599.31000

239.5

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

Delphinine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe