Chembl152062 (C24H34O9)

Structural Information

Molecular Formula

SMILES

CCCCC(=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/C24H34O9/c1-6-7-8-18(27)32-16-10-23(11-29-14(3)25)17(9-13(16)2)33-21-19(28)20(31-15(4)26)22(23,5)24(21)12-30-24/h9,16-17,19-21,28H,6-8,10-12H2,1-5H3/t16-,17+,19+,20+,21+,22+,23+,24-/m0/s1

InChIKey

QXHICULSTMOREA-QYWOHJEZSA-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] pentanoate

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]+	467.227556	204.5
[M+Na]+	489.209498	211.1
[M-H]-	465.213004	210.2
[M+NH4]+	484.254103	215.1
[M+K]+	505.183438	212.5
[M+H-H2O]+	449.217540	202.3
[M+HCOO]-	511.218481	210.4
[M+CH3COO]-	525.234131	235.0
[M+Na-2H]-	487.194946	205.8
[M]+	466.21973142	216.8
[M]-	466.22082858	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.227556

204.5

[M+Na]+

489.209498

211.1

[M-H]-

465.213004

210.2

[M+NH4]+

484.254103

215.1

[M+K]+

505.183438

212.5

[M+H-H2O]+

449.217540

202.3

[M+HCOO]-

511.218481

210.4

[M+CH3COO]-

525.234131

235.0

[M+Na-2H]-

487.194946

205.8

[M]+

466.21973142

216.8

[M]-

466.22082858

216.8

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

Chembl152062

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe