PubChemLite - Jacobine n-oxide (C18H25NO7)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@]2([C@@H](O2)C)C(=O)O[C@@H]3CC[N+]4([C@@H]3C(=CC4)COC(=O)[C@]1(C)O)[O-]

InChI

InChI=1S/C18H25NO7/c1-10-8-18(11(2)26-18)16(21)25-13-5-7-19(23)6-4-12(14(13)19)9-24-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+,19?/m1/s1

InChIKey

NKRQJWQYBNTAEV-SAJQNFQWSA-N

Compound name

(1R,3'S,4S,6R,7R,17R)-7-hydroxy-3',6,7-trimethyl-14-oxidospiro[2,9-dioxa-14-azoniatricyclo[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]+	368.17040	167.4
[M+Na]+	390.15234	176.3
[M-H]-	366.15584	171.2
[M+NH4]+	385.19694	177.9
[M+K]+	406.12628	173.6
[M+H-H2O]+	350.16038	174.2
[M+HCOO]-	412.16132	174.2
[M+CH3COO]-	426.17697	200.7
[M+Na-2H]-	388.13779	173.4
[M]+	367.16257	168.3
[M]-	367.16367	168.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

368.17040

167.4

[M+Na]+

390.15234

176.3

[M-H]-

366.15584

171.2

[M+NH4]+

385.19694

177.9

[M+K]+

406.12628

173.6

[M+H-H2O]+

350.16038

174.2

[M+HCOO]-

412.16132

174.2

[M+CH3COO]-

426.17697

200.7

[M+Na-2H]-

388.13779

173.4

[M]+

367.16257

168.3

[M]-

367.16367

168.3

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

Jacobine n-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe