PubChemLite - Brevilin a (C20H26O5)

Structural Information

Molecular Formula

SMILES

C/C=C(/C)\C(=O)O[C@H]1[C@@H]2[C@@H](C(=O)O[C@@H]2C[C@H]([C@H]3[C@]1(C(=O)C=C3)C)C)C

InChI

InChI=1S/C20H26O5/c1-6-10(2)18(22)25-17-16-12(4)19(23)24-14(16)9-11(3)13-7-8-15(21)20(13,17)5/h6-8,11-14,16-17H,9H2,1-5H3/b10-6-/t11-,12+,13+,14-,16-,17+,20+/m1/s1

InChIKey

KUPPZVXLWANEJJ-UXPPPGSFSA-N

Compound name

[(1S,3aR,5R,5aR,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-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]+	347.18528	178.4
[M+Na]+	369.16722	184.7
[M-H]-	345.17072	185.6
[M+NH4]+	364.21182	197.3
[M+K]+	385.14116	184.6
[M+H-H2O]+	329.17526	176.2
[M+HCOO]-	391.17620	192.7
[M+CH3COO]-	405.19185	215.3
[M+Na-2H]-	367.15267	175.0
[M]+	346.17745	178.3
[M]-	346.17855	178.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.18528

178.4

[M+Na]+

369.16722

184.7

[M-H]-

345.17072

185.6

[M+NH4]+

364.21182

197.3

[M+K]+

385.14116

184.6

[M+H-H2O]+

329.17526

176.2

[M+HCOO]-

391.17620

192.7

[M+CH3COO]-

405.19185

215.3

[M+Na-2H]-

367.15267

175.0

[M]+

346.17745

178.3

[M]-

346.17855

178.3

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

Brevilin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe