PubChemLite - Flavuglaucin b (C19H22O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC=C2[C@@H]([C@@]13C[C@H](OC3=O)C4=COC=C4)CCC=C2CO

InChI

InChI=1S/C19H22O4/c1-12-5-6-15-13(10-20)3-2-4-16(15)19(12)9-17(23-18(19)21)14-7-8-22-11-14/h3,6-8,11-12,16-17,20H,2,4-5,9-10H2,1H3/t12-,16+,17+,19-/m1/s1

InChIKey

FOTIKZBGKBTCBP-VIXHLQAQSA-N

Compound name

(5'S,7R,8R,8aS)-5'-(furan-3-yl)-4-(hydroxymethyl)-7-methylspiro[2,6,7,8a-tetrahydro-1H-naphthalene-8,3'-oxolane]-2'-one

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]+	315.15908	172.8
[M+Na]+	337.14102	180.0
[M-H]-	313.14452	182.5
[M+NH4]+	332.18562	191.0
[M+K]+	353.11496	177.4
[M+H-H2O]+	297.14906	167.8
[M+HCOO]-	359.15000	188.6
[M+CH3COO]-	373.16565	184.3
[M+Na-2H]-	335.12647	173.3
[M]+	314.15125	171.5
[M]-	314.15235	171.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

315.15908

172.8

[M+Na]+

337.14102

180.0

[M-H]-

313.14452

182.5

[M+NH4]+

332.18562

191.0

[M+K]+

353.11496

177.4

[M+H-H2O]+

297.14906

167.8

[M+HCOO]-

359.15000

188.6

[M+CH3COO]-

373.16565

184.3

[M+Na-2H]-

335.12647

173.3

[M]+

314.15125

171.5

[M]-

314.15235

171.5

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

Flavuglaucin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe