(1r,3r,4r,4as,5's,8ar)-5'-(furan-3-yl)-1-hydroxy-8,8a-bis(hydroxymethyl)-3-methylspiro[1,2,3,4a,5,6-hexahydronaphthalene-4,3'-oxolane]-2'-one (C20H26O6)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H]([C@@]2([C@@H]([C@@]13C[C@H](OC3=O)C4=COC=C4)CCC=C2CO)CO)O

InChI

InChI=1S/C20H26O6/c1-12-7-17(23)20(11-22)14(9-21)3-2-4-16(20)19(12)8-15(26-18(19)24)13-5-6-25-10-13/h3,5-6,10,12,15-17,21-23H,2,4,7-9,11H2,1H3/t12-,15+,16-,17-,19-,20+/m1/s1

InChIKey

GLNIOASGXMEGTM-LTPBQMFOSA-N

Compound name

(1R,3R,4R,4aS,5'S,8aR)-5'-(furan-3-yl)-1-hydroxy-8,8a-bis(hydroxymethyl)-3-methylspiro[1,2,3,4a,5,6-hexahydronaphthalene-4,3'-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]+	363.180216	183.2
[M+Na]+	385.162158	189.6
[M-H]-	361.165664	190.2
[M+NH4]+	380.206763	200.1
[M+K]+	401.136098	187.0
[M+H-H2O]+	345.170200	179.4
[M+HCOO]-	407.171141	194.3
[M+CH3COO]-	421.186791	192.9
[M+Na-2H]-	383.147606	183.2
[M]+	362.17239142	181.4
[M]-	362.17348858	181.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.180216

183.2

[M+Na]+

385.162158

189.6

[M-H]-

361.165664

190.2

[M+NH4]+

380.206763

200.1

[M+K]+

401.136098

187.0

[M+H-H2O]+

345.170200

179.4

[M+HCOO]-

407.171141

194.3

[M+CH3COO]-

421.186791

192.9

[M+Na-2H]-

383.147606

183.2

[M]+

362.17239142

181.4

[M]-

362.17348858

181.4

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

(1r,3r,4r,4as,5's,8ar)-5'-(furan-3-yl)-1-hydroxy-8,8a-bis(hydroxymethyl)-3-methylspiro[1,2,3,4a,5,6-hexahydronaphthalene-4,3'-oxolane]-2'-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe