Helenalinisobutyrate (C19H24O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C(C)C)C(=C)C(=O)O2

InChI

InChI=1S/C19H24O5/c1-9(2)17(21)24-16-15-11(4)18(22)23-13(15)8-10(3)12-6-7-14(20)19(12,16)5/h6-7,9-10,12-13,15-16H,4,8H2,1-3,5H3/t10-,12+,13-,15-,16+,19+/m1/s1

InChIKey

SKAOENNHESXSCC-SVAVSBTGSA-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-methylpropanoate

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]+	333.169656	173.7
[M+Na]+	355.151598	180.3
[M-H]-	331.155104	181.0
[M+NH4]+	350.196203	193.1
[M+K]+	371.125538	180.4
[M+H-H2O]+	315.159640	171.6
[M+HCOO]-	377.160581	188.3
[M+CH3COO]-	391.176231	213.2
[M+Na-2H]-	353.137046	170.8
[M]+	332.16183142	173.4
[M]-	332.16292858	173.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.169656

173.7

[M+Na]+

355.151598

180.3

[M-H]-

331.155104

181.0

[M+NH4]+

350.196203

193.1

[M+K]+

371.125538

180.4

[M+H-H2O]+

315.159640

171.6

[M+HCOO]-

377.160581

188.3

[M+CH3COO]-

391.176231

213.2

[M+Na-2H]-

353.137046

170.8

[M]+

332.16183142

173.4

[M]-

332.16292858

173.4

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

Helenalinisobutyrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe