PubChemLite - (e)-4-[(4s,4as,5s,8s,8as)-8-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f]benzofuran-4-yl]-2-methyl-but-2-enoic acid (C20H26O5)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@@H]([C@@H]2[C@@]1([C@@H](C3=C(C2=O)OC=C3C)C/C=C(\C)/C(=O)O)C)O

InChI

InChI=1S/C20H26O5/c1-10(19(23)24)5-7-13-15-11(2)9-25-18(15)17(22)16-14(21)8-6-12(3)20(13,16)4/h5,9,12-14,16,21H,6-8H2,1-4H3,(H,23,24)/b10-5+/t12-,13+,14-,16-,20-/m0/s1

InChIKey

TYRUDNPYGIVGFI-FXJSYJLWSA-N

Compound name

(E)-4-[(4S,4aS,5S,8S,8aS)-8-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl]-2-methylbut-2-enoic 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]+	347.18528	181.2
[M+Na]+	369.16722	187.9
[M-H]-	345.17072	184.0
[M+NH4]+	364.21182	198.2
[M+K]+	385.14116	184.5
[M+H-H2O]+	329.17526	177.2
[M+HCOO]-	391.17620	191.8
[M+CH3COO]-	405.19185	212.7
[M+Na-2H]-	367.15267	178.9
[M]+	346.17745	181.0
[M]-	346.17855	181.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.18528

181.2

[M+Na]+

369.16722

187.9

[M-H]-

345.17072

184.0

[M+NH4]+

364.21182

198.2

[M+K]+

385.14116

184.5

[M+H-H2O]+

329.17526

177.2

[M+HCOO]-

391.17620

191.8

[M+CH3COO]-

405.19185

212.7

[M+Na-2H]-

367.15267

178.9

[M]+

346.17745

181.0

[M]-

346.17855

181.0

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

(e)-4-[(4s,4as,5s,8s,8as)-8-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f]benzofuran-4-yl]-2-methyl-but-2-enoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe