PubChemLite - 8-acetylneosolaniol (C21H28O9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H28O9/c1-10-6-15-20(8-26-11(2)22,7-14(10)28-12(3)23)19(5)17(29-13(4)24)16(25)18(30-15)21(19)9-27-21/h6,14-18,25H,7-9H2,1-5H3/t14-,15+,16+,17+,18+,19+,20+,21-/m0/s1

InChIKey

BIQPSTSCCIEMEI-HXZSLLSJSA-N

Compound name

[(1S,2R,4S,7R,9R,10R,11S,12S)-4,11-diacetyloxy-10-hydroxy-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]+	425.18062	195.5
[M+Na]+	447.16256	203.9
[M+NH4]+	442.20716	204.6
[M+K]+	463.13650	200.1
[M-H]-	423.16606	203.7
[M+Na-2H]-	445.14801	198.2
[M]+	424.17279	200.4
[M]-	424.17389	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.18062

195.5

[M+Na]+

447.16256

203.9

[M+NH4]+

442.20716

204.6

[M+K]+

463.13650

200.1

[M-H]-

423.16606

203.7

[M+Na-2H]-

445.14801

198.2

[M]+

424.17279

200.4

[M]-

424.17389

200.4

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

8-acetylneosolaniol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe