PubChemLite - Pieristoxin g (C20H32O8)

Structural Information

Molecular Formula

SMILES

C[C@]1(CC23[C@H]([C@@H]1CC[C@]2([C@@]([C@@H]4[C@H]5[C@H](O5)C([C@]4([C@@H]([C@H]3O)O)O)(C)C)(C)O)O)O)O

InChI

InChI=1S/C20H32O8/c1-15(2)14-9(28-14)10-17(4,25)19(26)6-5-8-11(21)18(19,7-16(8,3)24)12(22)13(23)20(10,15)27/h8-14,21-27H,5-7H2,1-4H3/t8-,9-,10-,11-,12+,13+,14-,16+,17-,18?,19+,20-/m0/s1

InChIKey

XSEQBUVOXWTHGU-ZFSHFZNVSA-N

Compound name

(2S,3R,4R,6R,8S,9R,10S,11S,14S,15R,17S)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-2,3,4,10,11,15,17-heptol

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]+	401.21700	183.6
[M+Na]+	423.19894	193.1
[M-H]-	399.20244	183.8
[M+NH4]+	418.24354	201.8
[M+K]+	439.17288	189.6
[M+H-H2O]+	383.20698	185.9
[M+HCOO]-	445.20792	181.0
[M+CH3COO]-	459.22357	190.7
[M+Na-2H]-	421.18439	188.6
[M]+	400.20917	186.1
[M]-	400.21027	186.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.21700

183.6

[M+Na]+

423.19894

193.1

[M-H]-

399.20244

183.8

[M+NH4]+

418.24354

201.8

[M+K]+

439.17288

189.6

[M+H-H2O]+

383.20698

185.9

[M+HCOO]-

445.20792

181.0

[M+CH3COO]-

459.22357

190.7

[M+Na-2H]-

421.18439

188.6

[M]+

400.20917

186.1

[M]-

400.21027

186.1

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

Pieristoxin g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe