PubChemLite - Andilesin b (C25H30O5)

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)C6=C[C@](C5)(C2=O)C)(C)C)C

InChI

InChI=1S/C25H30O5/c1-20(2)15-6-9-24-12-21(3)10-14-18(27)29-13-25(14,24)23(5,19(21)28)11-16(24)22(15,4)8-7-17(26)30-20/h7-8,10,15-16H,6,9,11-13H2,1-5H3/t15-,16-,21+,22-,23-,24-,25+/m0/s1

InChIKey

KGCUDIJFRQOVLG-ZLRFBPIASA-N

Compound name

(1S,4R,10R,11S,13R,15S,21R)-5,5,10,13,15-pentamethyl-6,19-dioxahexacyclo[13.6.1.01,11.04,10.013,21.017,21]docosa-8,16-diene-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]+	411.21660	185.3
[M+Na]+	433.19854	195.1
[M-H]-	409.20204	191.8
[M+NH4]+	428.24314	212.0
[M+K]+	449.17248	187.0
[M+H-H2O]+	393.20658	176.7
[M+HCOO]-	455.20752	188.2
[M+CH3COO]-	469.22317	194.1
[M+Na-2H]-	431.18399	190.5
[M]+	410.20877	187.3
[M]-	410.20987	187.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.21660

185.3

[M+Na]+

433.19854

195.1

[M-H]-

409.20204

191.8

[M+NH4]+

428.24314

212.0

[M+K]+

449.17248

187.0

[M+H-H2O]+

393.20658

176.7

[M+HCOO]-

455.20752

188.2

[M+CH3COO]-

469.22317

194.1

[M+Na-2H]-

431.18399

190.5

[M]+

410.20877

187.3

[M]-

410.20987

187.3

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

Andilesin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe