6-o-(2-methyl)-butyrylhelenalin (C20H26O5)

Structural Information

Molecular Formula

SMILES

CCC(C)C(=O)O[C@H]1[C@H]2[C@@H](C[C@H]([C@H]3[C@]1(C(=O)C=C3)C)C)OC(=O)C2=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/h7-8,10-11,13-14,16-17H,4,6,9H2,1-3,5H3/t10?,11-,13+,14-,16-,17+,20+/m1/s1

InChIKey

IFEHNUQNAATZSJ-GUAFMPNVSA-N

Compound name

[(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-methylbutanoate

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	184.4
[M-H]-	345.170724	185.4
[M+NH4]+	364.211823	197.1
[M+K]+	385.141158	184.4
[M+H-H2O]+	329.175260	176.0
[M+HCOO]-	391.176201	192.5
[M+CH3COO]-	405.191851	215.9
[M+Na-2H]-	367.152666	174.8
[M]+	346.17745142	178.3
[M]-	346.17854858	178.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.185276

178.2

[M+Na]+

369.167218

184.4

[M-H]-

345.170724

185.4

[M+NH4]+

364.211823

197.1

[M+K]+

385.141158

184.4

[M+H-H2O]+

329.175260

176.0

[M+HCOO]-

391.176201

192.5

[M+CH3COO]-

405.191851

215.9

[M+Na-2H]-

367.152666

174.8

[M]+

346.17745142

178.3

[M]-

346.17854858

178.3

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

6-o-(2-methyl)-butyrylhelenalin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe