Neosolaniol (C19H26O8)

Structural Information

Molecular Formula

SMILES

CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C

InChI

InChI=1S/C19H26O8/c1-9-5-13-18(6-12(9)22,7-24-10(2)20)17(4)15(26-11(3)21)14(23)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3/t12-,13+,14+,15+,16+,17+,18+,19-/m0/s1

InChIKey

TVZHDVCTOCZDNE-WVJYZQHISA-N

Compound name

[(1S,2R,4S,7R,9R,10R,11S,12S)-11-acetyloxy-4,10-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate

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]+	383.170056	183.0
[M+Na]+	405.151998	191.7
[M-H]-	381.155504	188.5
[M+NH4]+	400.196603	196.5
[M+K]+	421.125938	192.5
[M+H-H2O]+	365.160040	181.1
[M+HCOO]-	427.160981	189.8
[M+CH3COO]-	441.176631	217.5
[M+Na-2H]-	403.137446	186.7
[M]+	382.16223142	192.0
[M]-	382.16332858	192.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.170056

183.0

[M+Na]+

405.151998

191.7

[M-H]-

381.155504

188.5

[M+NH4]+

400.196603

196.5

[M+K]+

421.125938

192.5

[M+H-H2O]+

365.160040

181.1

[M+HCOO]-

427.160981

189.8

[M+CH3COO]-

441.176631

217.5

[M+Na-2H]-

403.137446

186.7

[M]+

382.16223142

192.0

[M]-

382.16332858

192.0

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

Neosolaniol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe