PubChemLite - Mniopetal b (C25H38O8)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC(C(=O)O[C@H]1CC([C@@H]2CC=C(C3[C@]2([C@H]1O)C(=O)O[C@@H]3O)C=O)(C)C)O

InChI

InChI=1S/C25H38O8/c1-4-5-6-7-8-9-10-16(27)21(29)32-17-13-24(2,3)18-12-11-15(14-26)19-22(30)33-23(31)25(18,19)20(17)28/h11,14,16-20,22,27-28,30H,4-10,12-13H2,1-3H3/t16?,17-,18-,19?,20-,22-,25+/m0/s1

InChIKey

TVPQRCOMJLYKTF-LSNLLVJGSA-N

Compound name

[(3S,6aS,9S,10R,10aR)-4-formyl-3,10-dihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-9-yl] 2-hydroxydecanoate

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]+	467.26396	209.9
[M+Na]+	489.24590	212.8
[M-H]-	465.24940	210.5
[M+NH4]+	484.29050	222.3
[M+K]+	505.21984	210.8
[M+H-H2O]+	449.25394	205.8
[M+HCOO]-	511.25488	216.3
[M+CH3COO]-	525.27053	232.1
[M+Na-2H]-	487.23135	206.2
[M]+	466.25613	213.2
[M]-	466.25723	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.26396

209.9

[M+Na]+

489.24590

212.8

[M-H]-

465.24940

210.5

[M+NH4]+

484.29050

222.3

[M+K]+

505.21984

210.8

[M+H-H2O]+

449.25394

205.8

[M+HCOO]-

511.25488

216.3

[M+CH3COO]-

525.27053

232.1

[M+Na-2H]-

487.23135

206.2

[M]+

466.25613

213.2

[M]-

466.25723

213.2

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

Mniopetal b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe