PubChemLite - Jacobine (C18H25NO6)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@]2([C@@H](O2)C)C(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@]1(C)O

InChI

InChI=1S/C18H25NO6/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/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+/m1/s1

InChIKey

IAPHXJRHXBQDQJ-WKMWQDDRSA-N

Compound name

(1R,3'S,4S,6R,7R,17R)-7-hydroxy-3',6,7-trimethylspiro[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]+	352.17546	175.8
[M+Na]+	374.15740	186.2
[M+NH4]+	369.20200	184.7
[M+K]+	390.13134	184.4
[M-H]-	350.16090	186.9
[M+Na-2H]-	372.14285	178.5
[M]+	351.16763	181.5
[M]-	351.16873	181.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

352.17546

175.8

[M+Na]+

374.15740

186.2

[M+NH4]+

369.20200

184.7

[M+K]+

390.13134

184.4

[M-H]-

350.16090

186.9

[M+Na-2H]-

372.14285

178.5

[M]+

351.16763

181.5

[M]-

351.16873

181.5

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

Jacobine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe