PubChemLite - 8-propanoylneosolaniol (C22H30O9)

Structural Information

Molecular Formula

SMILES

CCC(=O)O[C@H]1C[C@]2([C@@H](C=C1C)O[C@@H]3[C@@H]([C@H]([C@]2([C@]34CO4)C)OC(=O)C)O)COC(=O)C

InChI

InChI=1S/C22H30O9/c1-6-16(25)30-14-8-21(9-27-12(3)23)15(7-11(14)2)31-19-17(26)18(29-13(4)24)20(21,5)22(19)10-28-22/h7,14-15,17-19,26H,6,8-10H2,1-5H3/t14-,15+,17+,18+,19+,20+,21+,22-/m0/s1

InChIKey

ZSGWJLBSFZRJAT-MLXHEQMXSA-N

Compound name

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

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]+	439.19628	196.4
[M+Na]+	461.17822	203.9
[M-H]-	437.18172	202.5
[M+NH4]+	456.22282	208.1
[M+K]+	477.15216	205.6
[M+H-H2O]+	421.18626	194.5
[M+HCOO]-	483.18720	203.0
[M+CH3COO]-	497.20285	229.6
[M+Na-2H]-	459.16367	198.6
[M]+	438.18845	208.1
[M]-	438.18955	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.19628

196.4

[M+Na]+

461.17822

203.9

[M-H]-

437.18172

202.5

[M+NH4]+

456.22282

208.1

[M+K]+

477.15216

205.6

[M+H-H2O]+

421.18626

194.5

[M+HCOO]-

483.18720

203.0

[M+CH3COO]-

497.20285

229.6

[M+Na-2H]-

459.16367

198.6

[M]+

438.18845

208.1

[M]-

438.18955

208.1

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

8-propanoylneosolaniol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe