PubChemLite - (5's,7r,8r,8as)-5'-(3-furyl)-4-(methoxymethoxymethyl)-7-methyl-spiro[2,6,7,8a-tetrahydro-1h-naphthalene-8,3'-tetrahydrofuran]-2'-one (C21H26O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC=C2[C@@H]([C@@]13C[C@H](OC3=O)C4=COC=C4)CCC=C2COCOC

InChI

InChI=1S/C21H26O5/c1-14-6-7-17-15(11-25-13-23-2)4-3-5-18(17)21(14)10-19(26-20(21)22)16-8-9-24-12-16/h4,7-9,12,14,18-19H,3,5-6,10-11,13H2,1-2H3/t14-,18+,19+,21-/m1/s1

InChIKey

MAXCMQUJCIZSRK-XPKQXGJGSA-N

Compound name

(5'S,7R,8R,8aS)-5'-(furan-3-yl)-4-(methoxymethoxymethyl)-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]+	359.18528	184.2
[M+Na]+	381.16722	190.6
[M-H]-	357.17072	194.8
[M+NH4]+	376.21182	201.1
[M+K]+	397.14116	189.2
[M+H-H2O]+	341.17526	178.5
[M+HCOO]-	403.17620	200.9
[M+CH3COO]-	417.19185	212.7
[M+Na-2H]-	379.15267	184.2
[M]+	358.17745	186.7
[M]-	358.17855	186.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.18528

184.2

[M+Na]+

381.16722

190.6

[M-H]-

357.17072

194.8

[M+NH4]+

376.21182

201.1

[M+K]+

397.14116

189.2

[M+H-H2O]+

341.17526

178.5

[M+HCOO]-

403.17620

200.9

[M+CH3COO]-

417.19185

212.7

[M+Na-2H]-

379.15267

184.2

[M]+

358.17745

186.7

[M]-

358.17855

186.7

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

(5's,7r,8r,8as)-5'-(3-furyl)-4-(methoxymethoxymethyl)-7-methyl-spiro[2,6,7,8a-tetrahydro-1h-naphthalene-8,3'-tetrahydrofuran]-2'-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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