PubChemLite - Acetylcorynoline (C23H23NO6)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1CC2=CC3=C(C=C2[C@@H]4[C@]1(C5=C(CN4C)C6=C(C=C5)OCO6)C)OCO3

InChI

InChI=1S/C23H23NO6/c1-12(25)30-20-7-13-6-18-19(28-10-27-18)8-14(13)22-23(20,2)16-4-5-17-21(29-11-26-17)15(16)9-24(22)3/h4-6,8,20,22H,7,9-11H2,1-3H3/t20-,22+,23-/m0/s1

InChIKey

PUHCFWFODBLSAP-WWNPGLIZSA-N

Compound name

[(1R,12S,13R)-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-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]+	410.15981	195.7
[M+Na]+	432.14175	208.1
[M+NH4]+	427.18635	205.2
[M+K]+	448.11569	204.8
[M-H]-	408.14525	203.0
[M+Na-2H]-	430.12720	193.5
[M]+	409.15198	199.8
[M]-	409.15308	199.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.15981

195.7

[M+Na]+

432.14175

208.1

[M+NH4]+

427.18635

205.2

[M+K]+

448.11569

204.8

[M-H]-

408.14525

203.0

[M+Na-2H]-

430.12720

193.5

[M]+

409.15198

199.8

[M]-

409.15308

199.8

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

Acetylcorynoline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe