PubChemLite - Andiconin (C25H30O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H30O5/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(20)26/h7-8,13-14,16H,6,9-12H2,1-5H3/t13-,14-,16+,21-,22-,23-,24-,25+/m0/s1

InChIKey

PIZDGYFPLPPVBP-NPEZIVKXSA-N

Compound name

(1S,4R,9R,10S,12R,14S,16R,20R)-5,5,9,12,14-pentamethyl-18-oxahexacyclo[12.6.1.01,10.04,9.012,20.016,20]henicos-7-ene-6,13,15,17-tetrone

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]+	411.21660	180.2
[M+Na]+	433.19854	189.2
[M-H]-	409.20204	183.9
[M+NH4]+	428.24314	209.4
[M+K]+	449.17248	182.5
[M+H-H2O]+	393.20658	170.7
[M+HCOO]-	455.20752	181.9
[M+CH3COO]-	469.22317	189.0
[M+Na-2H]-	431.18399	184.9
[M]+	410.20877	183.1
[M]-	410.20987	183.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.21660

180.2

[M+Na]+

433.19854

189.2

[M-H]-

409.20204

183.9

[M+NH4]+

428.24314

209.4

[M+K]+

449.17248

182.5

[M+H-H2O]+

393.20658

170.7

[M+HCOO]-

455.20752

181.9

[M+CH3COO]-

469.22317

189.0

[M+Na-2H]-

431.18399

184.9

[M]+

410.20877

183.1

[M]-

410.20987

183.1

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

Andiconin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe