PubChemLite - Aphidicolin (C20H34O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]([C@@]([C@@H]1CC[C@@H]3[C@@]24CC[C@@]([C@H](C3)C4)(CO)O)(C)CO)O

InChI

InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1

InChIKey

NOFOAYPPHIUXJR-APNQCZIXSA-N

Compound name

(1S,2S,5R,6R,7R,10S,12R,13R)-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-5,13-diol

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]+	339.25298	181.3
[M+Na]+	361.23492	186.8
[M+NH4]+	356.27952	194.5
[M+K]+	377.20886	176.2
[M-H]-	337.23842	180.7
[M+Na-2H]-	359.22037	183.1
[M]+	338.24515	182.2
[M]-	338.24625	182.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

339.25298

181.3

[M+Na]+

361.23492

186.8

[M+NH4]+

356.27952

194.5

[M+K]+

377.20886

176.2

[M-H]-

337.23842

180.7

[M+Na-2H]-

359.22037

183.1

[M]+

338.24515

182.2

[M]-

338.24625

182.2

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

Aphidicolin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe