PubChemLite - Andilesin a (C25H32O6)

Structural Information

Molecular Formula

SMILES

C[C@@]12C[C@H]3[C@]4(C=CC(=O)OC([C@@H]4CC[C@@]35[C@@]16COC(=O)[C@H]6[C@H]([C@](C5)(C2=O)C)O)(C)C)C

InChI

InChI=1S/C25H32O6/c1-20(2)13-6-9-24-11-22(4)17(27)16-18(28)30-12-25(16,24)23(5,19(22)29)10-14(24)21(13,3)8-7-15(26)31-20/h7-8,13-14,16-17,27H,6,9-12H2,1-5H3/t13-,14-,16+,17+,21-,22-,23-,24-,25+/m0/s1

InChIKey

SJSNDUDHAXBERS-ABGUQTIISA-N

Compound name

(1S,4R,10R,11S,13R,15S,16R,17R,21R)-16-hydroxy-5,5,10,13,15-pentamethyl-6,19-dioxahexacyclo[13.6.1.01,11.04,10.013,21.017,21]docos-8-ene-7,14,18-trione

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]+	429.22716	189.3
[M+Na]+	451.20910	198.2
[M-H]-	427.21260	194.2
[M+NH4]+	446.25370	214.8
[M+K]+	467.18304	190.6
[M+H-H2O]+	411.21714	181.9
[M+HCOO]-	473.21808	189.3
[M+CH3COO]-	487.23373	197.1
[M+Na-2H]-	449.19455	193.8
[M]+	428.21933	190.5
[M]-	428.22043	190.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.22716

189.3

[M+Na]+

451.20910

198.2

[M-H]-

427.21260

194.2

[M+NH4]+

446.25370

214.8

[M+K]+

467.18304

190.6

[M+H-H2O]+

411.21714

181.9

[M+HCOO]-

473.21808

189.3

[M+CH3COO]-

487.23373

197.1

[M+Na-2H]-

449.19455

193.8

[M]+

428.21933

190.5

[M]-

428.22043

190.5

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

Andilesin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe