PubChemLite - [(4as,5r,5's,6r)-5'-(3-furyl)-6-methyl-2'-oxo-spiro[4,4a,6,7-tetrahydro-3h-naphthalene-5,3'-tetrahydrofuran]-1-yl]methyl acetate (C21H24O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC=C2[C@@H]([C@@]13C[C@H](OC3=O)C4=COC=C4)CCC=C2COC(=O)C

InChI

InChI=1S/C21H24O5/c1-13-6-7-17-15(12-25-14(2)22)4-3-5-18(17)21(13)10-19(26-20(21)23)16-8-9-24-11-16/h4,7-9,11,13,18-19H,3,5-6,10,12H2,1-2H3/t13-,18+,19+,21-/m1/s1

InChIKey

LGPYTFMYFNNUJI-COUJQRIBSA-N

Compound name

[(4aS,5R,5'S,6R)-5'-(furan-3-yl)-6-methyl-2'-oxospiro[4,4a,6,7-tetrahydro-3H-naphthalene-5,3'-oxolane]-1-yl]methyl 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]+	357.16966	184.0
[M+Na]+	379.15160	190.4
[M-H]-	355.15510	194.7
[M+NH4]+	374.19620	200.9
[M+K]+	395.12554	189.0
[M+H-H2O]+	339.15964	178.6
[M+HCOO]-	401.16058	199.8
[M+CH3COO]-	415.17623	212.4
[M+Na-2H]-	377.13705	182.9
[M]+	356.16183	185.1
[M]-	356.16293	185.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.16966

184.0

[M+Na]+

379.15160

190.4

[M-H]-

355.15510

194.7

[M+NH4]+

374.19620

200.9

[M+K]+

395.12554

189.0

[M+H-H2O]+

339.15964

178.6

[M+HCOO]-

401.16058

199.8

[M+CH3COO]-

415.17623

212.4

[M+Na-2H]-

377.13705

182.9

[M]+

356.16183

185.1

[M]-

356.16293

185.1

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

[(4as,5r,5's,6r)-5'-(3-furyl)-6-methyl-2'-oxo-spiro[4,4a,6,7-tetrahydro-3h-naphthalene-5,3'-tetrahydrofuran]-1-yl]methyl acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe