PubChemLite - (5s,6r,8ar)-5-[2-(2-hydroxy-5-oxo-2h-furan-3-yl)ethyl]-5,6,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4h-naphthalene-1-carboxylic acid (C20H26O6)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@]2(C([C@@]1(C)CCC3=CC(=O)OC3O)CC(=O)C=C2C(=O)O)C

InChI

InChI=1S/C20H26O6/c1-11-4-6-20(3)14(17(23)24)9-13(21)10-15(20)19(11,2)7-5-12-8-16(22)26-18(12)25/h8-9,11,15,18,25H,4-7,10H2,1-3H3,(H,23,24)/t11-,15?,18?,19+,20+/m1/s1

InChIKey

FJJFGVFDWXAMJJ-AKAOXEQVSA-N

Compound name

(5S,6R,8aR)-5-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-5,6,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid

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]+	363.18022	181.3
[M+Na]+	385.16216	188.2
[M-H]-	361.16566	186.7
[M+NH4]+	380.20676	198.4
[M+K]+	401.13610	185.7
[M+H-H2O]+	345.17020	177.2
[M+HCOO]-	407.17114	193.5
[M+CH3COO]-	421.18679	212.8
[M+Na-2H]-	383.14761	180.6
[M]+	362.17239	181.3
[M]-	362.17349	181.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.18022

181.3

[M+Na]+

385.16216

188.2

[M-H]-

361.16566

186.7

[M+NH4]+

380.20676

198.4

[M+K]+

401.13610

185.7

[M+H-H2O]+

345.17020

177.2

[M+HCOO]-

407.17114

193.5

[M+CH3COO]-

421.18679

212.8

[M+Na-2H]-

383.14761

180.6

[M]+

362.17239

181.3

[M]-

362.17349

181.3

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

(5s,6r,8ar)-5-[2-(2-hydroxy-5-oxo-2h-furan-3-yl)ethyl]-5,6,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4h-naphthalene-1-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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