PubChemLite - Andilesin d (C25H30O6)

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]6C(=O)[C@](C5)(C2=O)C)(C)C)C

InChI

InChI=1S/C25H30O6/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/h7-8,13-14,16H,6,9-12H2,1-5H3/t13-,14-,16+,21-,22-,23-,24-,25+/m0/s1

InChIKey

MLOIPFPOSFHITC-NPEZIVKXSA-N

Compound name

(1S,4R,10R,11S,13R,15S,17R,21R)-5,5,10,13,15-pentamethyl-6,19-dioxahexacyclo[13.6.1.01,11.04,10.013,21.017,21]docos-8-ene-7,14,16,18-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]+	427.21150	186.3
[M+Na]+	449.19344	195.8
[M-H]-	425.19694	192.4
[M+NH4]+	444.23804	212.4
[M+K]+	465.16738	188.2
[M+H-H2O]+	409.20148	178.6
[M+HCOO]-	471.20242	187.9
[M+CH3COO]-	485.21807	194.8
[M+Na-2H]-	447.17889	191.2
[M]+	426.20367	188.2
[M]-	426.20477	188.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.21150

186.3

[M+Na]+

449.19344

195.8

[M-H]-

425.19694

192.4

[M+NH4]+

444.23804

212.4

[M+K]+

465.16738

188.2

[M+H-H2O]+

409.20148

178.6

[M+HCOO]-

471.20242

187.9

[M+CH3COO]-

485.21807

194.8

[M+Na-2H]-

447.17889

191.2

[M]+

426.20367

188.2

[M]-

426.20477

188.2

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

Andilesin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe