3-epinobilin (C20H26O5)

Structural Information

Molecular Formula

SMILES

C/C=C(/C)\C(=O)OC1C/C(=C/CC(/C(=C/C2C1C(=C)C(=O)O2)/C)O)/C

InChI

InChI=1S/C20H26O5/c1-6-12(3)19(22)24-16-9-11(2)7-8-15(21)13(4)10-17-18(16)14(5)20(23)25-17/h6-7,10,15-18,21H,5,8-9H2,1-4H3/b11-7+,12-6-,13-10+

InChIKey

QFINJHBXXJQKPB-QLDBJWRKSA-N

Compound name

[(6E,10E)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate

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]+	347.185276	178.2
[M+Na]+	369.167218	185.1
[M-H]-	345.170724	179.7
[M+NH4]+	364.211823	190.7
[M+K]+	385.141158	183.1
[M+H-H2O]+	329.175260	177.1
[M+HCOO]-	391.176201	192.4
[M+CH3COO]-	405.191851	209.5
[M+Na-2H]-	367.152666	173.2
[M]+	346.17745142	177.1
[M]-	346.17854858	177.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.185276

178.2

[M+Na]+

369.167218

185.1

[M-H]-

345.170724

179.7

[M+NH4]+

364.211823

190.7

[M+K]+

385.141158

183.1

[M+H-H2O]+

329.175260

177.1

[M+HCOO]-

391.176201

192.4

[M+CH3COO]-

405.191851

209.5

[M+Na-2H]-

367.152666

173.2

[M]+

346.17745142

177.1

[M]-

346.17854858

177.1

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

3-epinobilin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe