Jacozine (C18H23NO6)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@]2(O1)CC(=C)[C@@](C(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC2=O)(C)O

InChI

InChI=1S/C18H23NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,11,13-14,22H,1,5-9H2,2-3H3/t11-,13+,14+,17+,18-/m0/s1

InChIKey

XCEPKQNOWNOSFH-CGPXFRKCSA-N

Compound name

(1R,3'S,4S,7R,17R)-7-hydroxy-3',7-dimethyl-6-methylidenespiro[2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-4,2'-oxirane]-3,8-dione

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]+	350.159806	171.5
[M+Na]+	372.141748	181.7
[M-H]-	348.145254	176.6
[M+NH4]+	367.186353	181.8
[M+K]+	388.115688	182.4
[M+H-H2O]+	332.149790	173.3
[M+HCOO]-	394.150731	179.9
[M+CH3COO]-	408.166381	181.6
[M+Na-2H]-	370.127196	172.7
[M]+	349.15198142	174.3
[M]-	349.15307858	174.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

350.159806

171.5

[M+Na]+

372.141748

181.7

[M-H]-

348.145254

176.6

[M+NH4]+

367.186353

181.8

[M+K]+

388.115688

182.4

[M+H-H2O]+

332.149790

173.3

[M+HCOO]-

394.150731

179.9

[M+CH3COO]-

408.166381

181.6

[M+Na-2H]-

370.127196

172.7

[M]+

349.15198142

174.3

[M]-

349.15307858

174.3

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

Jacozine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe