(+)-confertiflorin (C17H22O5)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@@H](C2[C@H]([C@]3([C@H]1CCC3=O)C)OC(=O)C2=C)OC(=O)C

InChI

InChI=1S/C17H22O5/c1-8-7-12(21-10(3)18)14-9(2)16(20)22-15(14)17(4)11(8)5-6-13(17)19/h8,11-12,14-15H,2,5-7H2,1,3-4H3/t8-,11-,12-,14?,15+,17-/m0/s1

InChIKey

VWBKXLDATRBPOE-FAILBGBHSA-N

Compound name

[(4S,6S,6aS,9aR,9bR)-6,9a-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-4-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]+	307.154006	166.6
[M+Na]+	329.135948	173.3
[M-H]-	305.139454	173.7
[M+NH4]+	324.180553	186.9
[M+K]+	345.109888	173.2
[M+H-H2O]+	289.143990	164.5
[M+HCOO]-	351.144931	181.3
[M+CH3COO]-	365.160581	207.2
[M+Na-2H]-	327.121396	164.8
[M]+	306.14618142	164.8
[M]-	306.14727858	164.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

307.154006

166.6

[M+Na]+

329.135948

173.3

[M-H]-

305.139454

173.7

[M+NH4]+

324.180553

186.9

[M+K]+

345.109888

173.2

[M+H-H2O]+

289.143990

164.5

[M+HCOO]-

351.144931

181.3

[M+CH3COO]-

365.160581

207.2

[M+Na-2H]-

327.121396

164.8

[M]+

306.14618142

164.8

[M]-

306.14727858

164.8

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

(+)-confertiflorin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe