PubChemLite - Cavidine (C21H23NO4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H]2C3=CC(=C(C=C3CCN2CC4=C1C=CC5=C4OCO5)OC)OC

InChI

InChI=1S/C21H23NO4/c1-12-14-4-5-17-21(26-11-25-17)16(14)10-22-7-6-13-8-18(23-2)19(24-3)9-15(13)20(12)22/h4-5,8-9,12,20H,6-7,10-11H2,1-3H3/t12-,20+/m0/s1

InChIKey

JTZZGWPIBBTYNE-FKIZINRSSA-N

Compound name

(12S,13R)-16,17-dimethoxy-12-methyl-5,7-dioxa-1-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaene

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]+	354.17000	184.0
[M+Na]+	376.15194	198.5
[M+NH4]+	371.19654	193.5
[M+K]+	392.12588	192.7
[M-H]-	352.15544	190.3
[M+Na-2H]-	374.13739	184.9
[M]+	353.16217	188.1
[M]-	353.16327	188.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

354.17000

184.0

[M+Na]+

376.15194

198.5

[M+NH4]+

371.19654

193.5

[M+K]+

392.12588

192.7

[M-H]-

352.15544

190.3

[M+Na-2H]-

374.13739

184.9

[M]+

353.16217

188.1

[M]-

353.16327

188.1

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

Cavidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe